From 5316e91f707bb16013d567907a0a3a895de13ad9 Mon Sep 17 00:00:00 2001 From: Jonas Verhellen Date: Tue, 4 Aug 2020 13:09:26 +0200 Subject: [PATCH 1/6] added dask parameters to the config file, introduced hydra --- illuminate.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/illuminate.py b/illuminate.py index 1b1814f..3df8f7c 100644 --- a/illuminate.py +++ b/illuminate.py @@ -1,3 +1,4 @@ +import hydra import omegaconf import pandas as pd from typing import List, Tuple @@ -12,6 +13,7 @@ from dask import bag from dask.distributed import Client, progress +@hydra.main(config_path="./configuration/config.yaml") class illumination: def __init__(self, config: omegaconf.DictConfig) -> None: self.data_file = config.data_file @@ -25,7 +27,7 @@ def __init__(self, config: omegaconf.DictConfig) -> None: self.archive = archive(config.archive, config.descriptor) self.fitness = fitness(config.fitness) - self.client = Client(n_workers=2, threads_per_worker=1) + self.client = Client(n_workers=config.workers, threads_per_worker=config.threads) return None def __call__(self, generations: int) -> None: @@ -75,5 +77,4 @@ def unique_molecules(molecules: List[Chem.Mol]) -> List[Chem.Mol]: return molecule_dataframe['molecules'] if __name__ == "__main__": - configuration = omegaconf.OmegaConf.from_cli() - illumination(omegaconf.OmegaConf.load(configuration.configuration_file))(configuration.generations) + illumination()() From 7a2875875e83506d3f974a343339045e4e6c85b5 Mon Sep 17 00:00:00 2001 From: Jonas Verhellen Date: Tue, 4 Aug 2020 18:47:37 +0200 Subject: [PATCH 2/6] hydra integration + dask bag test --- argenomic/infrastructure.py | 115 +++++++++++++++--------------- argenomic/operations.py | 3 +- configuration/config.yaml | 7 +- illuminate.py | 24 ++++--- results/thiotixene/archive_0.csv | 33 --------- results/thiotixene/archive_1.csv | 44 ------------ results/thiotixene/archive_10.csv | 64 ----------------- results/thiotixene/archive_11.csv | 67 ----------------- results/thiotixene/archive_12.csv | 67 ----------------- results/thiotixene/archive_13.csv | 67 ----------------- results/thiotixene/archive_14.csv | 69 ------------------ results/thiotixene/archive_15.csv | 70 ------------------ results/thiotixene/archive_16.csv | 70 ------------------ results/thiotixene/archive_17.csv | 71 ------------------ results/thiotixene/archive_18.csv | 71 ------------------ results/thiotixene/archive_19.csv | 74 ------------------- results/thiotixene/archive_2.csv | 53 -------------- results/thiotixene/archive_20.csv | 74 ------------------- results/thiotixene/archive_21.csv | 74 ------------------- results/thiotixene/archive_23.csv | 74 ------------------- results/thiotixene/archive_24.csv | 76 -------------------- results/thiotixene/archive_25.csv | 78 -------------------- results/thiotixene/archive_26.csv | 79 -------------------- results/thiotixene/archive_27.csv | 79 -------------------- results/thiotixene/archive_28.csv | 80 --------------------- results/thiotixene/archive_29.csv | 80 --------------------- results/thiotixene/archive_3.csv | 53 -------------- results/thiotixene/archive_30.csv | 80 --------------------- results/thiotixene/archive_31.csv | 81 --------------------- results/thiotixene/archive_32.csv | 82 --------------------- results/thiotixene/archive_33.csv | 82 --------------------- results/thiotixene/archive_34.csv | 82 --------------------- results/thiotixene/archive_35.csv | 82 --------------------- results/thiotixene/archive_36.csv | 82 --------------------- results/thiotixene/archive_37.csv | 83 --------------------- results/thiotixene/archive_38.csv | 83 --------------------- results/thiotixene/archive_39.csv | 83 --------------------- results/thiotixene/archive_4.csv | 57 --------------- results/thiotixene/archive_40.csv | 83 --------------------- results/thiotixene/archive_41.csv | 83 --------------------- results/thiotixene/archive_42.csv | 83 --------------------- results/thiotixene/archive_43.csv | 83 --------------------- results/thiotixene/archive_44.csv | 83 --------------------- results/thiotixene/archive_45.csv | 83 --------------------- results/thiotixene/archive_46.csv | 83 --------------------- results/thiotixene/archive_47.csv | 85 ---------------------- results/thiotixene/archive_48.csv | 86 ---------------------- results/thiotixene/archive_49.csv | 86 ---------------------- results/thiotixene/archive_5.csv | 62 ---------------- results/thiotixene/archive_50.csv | 87 ---------------------- results/thiotixene/archive_51.csv | 87 ---------------------- results/thiotixene/archive_52.csv | 87 ---------------------- results/thiotixene/archive_53.csv | 87 ---------------------- results/thiotixene/archive_54.csv | 87 ---------------------- results/thiotixene/archive_55.csv | 87 ---------------------- results/thiotixene/archive_56.csv | 87 ---------------------- results/thiotixene/archive_57.csv | 87 ---------------------- results/thiotixene/archive_58.csv | 87 ---------------------- results/thiotixene/archive_59.csv | 87 ---------------------- results/thiotixene/archive_6.csv | 63 ---------------- results/thiotixene/archive_60.csv | 87 ---------------------- results/thiotixene/archive_61.csv | 87 ---------------------- results/thiotixene/archive_62.csv | 87 ---------------------- results/thiotixene/archive_63.csv | 87 ---------------------- results/thiotixene/archive_64.csv | 87 ---------------------- results/thiotixene/archive_65.csv | 87 ---------------------- results/thiotixene/archive_66.csv | 87 ---------------------- results/thiotixene/archive_67.csv | 87 ---------------------- results/thiotixene/archive_68.csv | 87 ---------------------- results/thiotixene/archive_69.csv | 87 ---------------------- results/thiotixene/archive_7.csv | 64 ----------------- results/thiotixene/archive_70.csv | 87 ---------------------- results/thiotixene/archive_71.csv | 88 ----------------------- results/thiotixene/archive_72.csv | 88 ----------------------- results/thiotixene/archive_73.csv | 88 ----------------------- results/thiotixene/archive_74.csv | 88 ----------------------- results/thiotixene/archive_75.csv | 88 ----------------------- results/thiotixene/archive_76.csv | 88 ----------------------- results/thiotixene/archive_77.csv | 88 ----------------------- results/thiotixene/archive_78.csv | 88 ----------------------- results/thiotixene/archive_79.csv | 88 ----------------------- results/thiotixene/archive_8.csv | 64 ----------------- results/thiotixene/archive_80.csv | 88 ----------------------- results/thiotixene/archive_81.csv | 88 ----------------------- results/thiotixene/archive_82.csv | 88 ----------------------- results/thiotixene/archive_83.csv | 88 ----------------------- results/thiotixene/archive_84.csv | 88 ----------------------- results/thiotixene/archive_85.csv | 88 ----------------------- results/thiotixene/archive_86.csv | 88 ----------------------- results/thiotixene/archive_87.csv | 88 ----------------------- results/thiotixene/archive_88.csv | 88 ----------------------- results/thiotixene/archive_89.csv | 88 ----------------------- results/thiotixene/archive_9.csv | 64 ----------------- results/thiotixene/archive_90.csv | 88 ----------------------- results/thiotixene/archive_91.csv | 88 ----------------------- results/thiotixene/archive_92.csv | 88 ----------------------- results/thiotixene/archive_93.csv | 88 ----------------------- results/thiotixene/archive_94.csv | 88 ----------------------- results/thiotixene/archive_95.csv | 88 ----------------------- results/thiotixene/archive_96.csv | 88 ----------------------- results/thiotixene/archive_97.csv | 88 ----------------------- results/thiotixene/archive_98.csv | 88 ----------------------- results/thiotixene/archive_99.csv | 88 ----------------------- results/thiotixene/statistics.csv | 101 -------------------------- 104 files changed, 79 insertions(+), 8149 deletions(-) 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results/thiotixene/archive_94.csv delete mode 100644 results/thiotixene/archive_95.csv delete mode 100644 results/thiotixene/archive_96.csv delete mode 100644 results/thiotixene/archive_97.csv delete mode 100644 results/thiotixene/archive_98.csv delete mode 100644 results/thiotixene/archive_99.csv delete mode 100644 results/thiotixene/statistics.csv diff --git a/argenomic/infrastructure.py b/argenomic/infrastructure.py index f8198ba..ca1a626 100644 --- a/argenomic/infrastructure.py +++ b/argenomic/infrastructure.py @@ -1,5 +1,6 @@ import os import csv +import hydra import random import itertools @@ -34,17 +35,13 @@ def update(self, fitness, molecule, descriptor): class archive: def __init__(self, archive_config, descriptor_config) -> None: - self.archive_name = archive_config.name self.archive_size = archive_config.size kmeans = KMeans(n_clusters=self.archive_size) kmeans = kmeans.fit(np.random.rand(archive_config.accuracy, len(descriptor_config.properties))) self.cvt_centers = kmeans.cluster_centers_ self.cvt = KDTree(self.cvt_centers, metric='euclidean') self.elites = [elite(index, cvt_center) for index, cvt_center in enumerate(self.cvt_centers, start=0)] - if not os.path.isdir(self.archive_name): - os.mkdir(self.archive_name) - with open('{}/statistics.csv'.format(self.archive_name), 'w') as file: - file.write("## Argenomic Statistics File: {} \n".format(datetime.now())) + with open('statistics.csv', 'w') as file: file.close() return None @@ -72,14 +69,14 @@ def sample_pairs(self, size: int) -> List[Tuple[Chem.Mol, Chem.Mol]]: def store_archive(self, generation: float) -> None: elites_smiles, elites_descriptors, elites_fitnesses = self.elites_data() data = {'elites': elites_smiles, 'descriptors': elites_descriptors, 'fitnesses': elites_fitnesses} - pd.DataFrame(data=data).to_csv("{}/archive_{}.csv".format(self.archive_name, generation), index=False) + pd.DataFrame(data=data).to_csv("archive_{}.csv".format(generation), index=False) return None def store_statistics(self, generation: float) -> None: elites_smiles, elites_descriptors, elites_fitnesses = self.elites_data() fractional_size = len(elites_smiles)/self.archive_size statistics = [generation, np.max(elites_fitnesses), np.mean(elites_fitnesses), np.std(elites_fitnesses), fractional_size] - with open('{}/statistics.csv'.format(self.archive_name), 'a') as file: + with open('statistics.csv', 'a') as file: csv.writer(file).writerow(statistics) print('Generation: {}, Size: {:.2f}'.format(statistics[0], statistics[4])) print('Fitness Max: {:.7f}, Mean: {:.7f}, Std: {:.7f}'.format(statistics[1], statistics[2], statistics[3])) @@ -99,71 +96,71 @@ class arbiter: Includes the option to run the structural filters from ChEMBL. """ def __init__(self, arbiter_config) -> None: - self.rules_dict = pd.read_csv("./data/smarts/alert_collection.csv") - self.rules_dict= self.rules_dict[self.rules_dict.rule_set_name.isin(arbiter_config.rules)] - self.rules_list = self.rules_dict["smarts"].values.tolist() - self.tolerance_list = pd.to_numeric(self.rules_dict["max"]).values.tolist() - self.pattern_list = [Chem.MolFromSmarts(smarts) for smarts in self.rules_list] + self.rules_dict = pd.read_csv(hydra.utils.to_absolute_path("data/smarts/alert_collection.csv")) + self.rules_dict= self.rules_dict[self.rules_dict.rule_set_name.isin(arbiter_config.rules)] + self.rules_list = self.rules_dict["smarts"].values.tolist() + self.tolerance_list = pd.to_numeric(self.rules_dict["max"]).values.tolist() + self.pattern_list = [Chem.MolFromSmarts(smarts) for smarts in self.rules_list] def __call__(self, molecules:List[Chem.Mol]) -> List[Chem.Mol]: - """ - Applies the chosen filters (hologenicity, veber_infractions, - ChEMBL structural alerts, ...) to a list of molecules. - """ - filtered_molecules = [] - for molecule in molecules: - if self.molecule_validity(molecule): - filtered_molecules.append(molecule) - return filtered_molecules + """ + Applies the chosen filters (hologenicity, veber_infractions, + ChEMBL structural alerts, ...) to a list of molecules. + """ + filtered_molecules = [] + for molecule in molecules: + if self.molecule_validity(molecule): + filtered_molecules.append(molecule) + return filtered_molecules def molecule_validity(self, molecule: Chem.Mol) -> bool: - """ - Checks if a given molecule passes through the chosen filters (hologenicity, - veber_infractions, ChEMBL structural alerts, ...). - """ - toxicity = self.toxicity(molecule) - hologenicity = self.hologenicity(molecule) - veber_infraction = self.veber_infraction(molecule) - validity = not (toxicity or hologenicity or veber_infraction) - if molecule.HasSubstructMatch(Chem.MolFromSmarts('[R]')): - ring_infraction = self.ring_infraction(molecule) - validity = validity and not (ring_infraction) - return validity + """ + Checks if a given molecule passes through the chosen filters (hologenicity, + veber_infractions, ChEMBL structural alerts, ...). + """ + toxicity = self.toxicity(molecule) + hologenicity = self.hologenicity(molecule) + veber_infraction = self.veber_infraction(molecule) + validity = not (toxicity or hologenicity or veber_infraction) + if molecule.HasSubstructMatch(Chem.MolFromSmarts('[R]')): + ring_infraction = self.ring_infraction(molecule) + validity = validity and not (ring_infraction) + return validity def toxicity(self, molecule: Chem.Mol) -> bool: - """ - Checks if a given molecule fails the structural filters. - """ - for (pattern, tolerance) in zip(self.pattern_list, self.tolerance_list): + """ + Checks if a given molecule fails the structural filters. + """ + for (pattern, tolerance) in zip(self.pattern_list, self.tolerance_list): if len(molecule.GetSubstructMatches(pattern)) > tolerance: - return True - return False + return True + return False @staticmethod def hologenicity(molecule: Chem.Mol) -> bool: - """ - Checks if a given molecule fails the hologenicity filters. - """ - fluorine_saturation = len(molecule.GetSubstructMatches(Chem.MolFromSmarts('[F]'))) > 6 - bromide_saturation = len(molecule.GetSubstructMatches(Chem.MolFromSmarts('[Br]'))) > 3 - chlorine_saturation = len(molecule.GetSubstructMatches(Chem.MolFromSmarts('[Cl]'))) > 3 - return chlorine_saturation or bromide_saturation or fluorine_saturation + """ + Checks if a given molecule fails the hologenicity filters. + """ + fluorine_saturation = len(molecule.GetSubstructMatches(Chem.MolFromSmarts('[F]'))) > 6 + bromide_saturation = len(molecule.GetSubstructMatches(Chem.MolFromSmarts('[Br]'))) > 3 + chlorine_saturation = len(molecule.GetSubstructMatches(Chem.MolFromSmarts('[Cl]'))) > 3 + return chlorine_saturation or bromide_saturation or fluorine_saturation @staticmethod def ring_infraction(molecule: Chem.Mol) -> bool: - """ - Checks if a given molecule fails the ring infraction filters. - """ - ring_allene = molecule.HasSubstructMatch(Chem.MolFromSmarts('[R]=[R]=[R]')) - macro_cycle = max([len(j) for j in molecule.GetRingInfo().AtomRings()]) > 6 - double_bond_in_small_ring = molecule.HasSubstructMatch(Chem.MolFromSmarts('[r3,r4]=[r3,r4]')) - return ring_allene or macro_cycle or double_bond_in_small_ring + """ + Checks if a given molecule fails the ring infraction filters. + """ + ring_allene = molecule.HasSubstructMatch(Chem.MolFromSmarts('[R]=[R]=[R]')) + macro_cycle = max([len(j) for j in molecule.GetRingInfo().AtomRings()]) > 6 + double_bond_in_small_ring = molecule.HasSubstructMatch(Chem.MolFromSmarts('[r3,r4]=[r3,r4]')) + return ring_allene or macro_cycle or double_bond_in_small_ring @staticmethod def veber_infraction(molecule: Chem.Mol) -> bool: - """ - Checks if a given molecule fails the veber infraction filters. - """ - rotatable_bond_saturation = Lipinski.NumRotatableBonds(molecule) > 10 - hydrogen_bond_saturation = Lipinski.NumHAcceptors(molecule) + Lipinski.NumHDonors(molecule) > 10 - return rotatable_bond_saturation or hydrogen_bond_saturation + """ + Checks if a given molecule fails the veber infraction filters. + """ + rotatable_bond_saturation = Lipinski.NumRotatableBonds(molecule) > 10 + hydrogen_bond_saturation = Lipinski.NumHAcceptors(molecule) + Lipinski.NumHDonors(molecule) > 10 + return rotatable_bond_saturation or hydrogen_bond_saturation diff --git a/argenomic/operations.py b/argenomic/operations.py index 51af266..bf6af71 100644 --- a/argenomic/operations.py +++ b/argenomic/operations.py @@ -1,3 +1,4 @@ +import hydra import random import logging import numpy as np @@ -17,7 +18,7 @@ class mutator: according to the principles of positional analogue scanning. """ def __init__(self) -> None: - self.mutation_data = pd.read_csv("./data/smarts/mutation_collection.tsv", sep='\t') + self.mutation_data = pd.read_csv(hydra.utils.to_absolute_path("data/smarts/mutation_collection.tsv"), sep='\t') def __call__(self, molecule:Chem.Mol) -> List[Chem.Mol]: sampled_mutation = self.mutation_data.sample(n=1, weights='probability').iloc[0] diff --git a/configuration/config.yaml b/configuration/config.yaml index 5068af0..f7387f3 100644 --- a/configuration/config.yaml +++ b/configuration/config.yaml @@ -1,9 +1,12 @@ --- -data_file: ./data/smiles/guacamol_initial_rediscovery_thiotixene.smi +data_file: data/smiles/guacamol_initial_rediscovery_thiotixene.smi batch_size: 40 initial_size: 100 +workers: 1 +threads: 2 +generations: 75 archive: - name: ./results/thiotixene + name: thiotixene size: 150 accuracy: 25000 descriptor: diff --git a/illuminate.py b/illuminate.py index 3df8f7c..834f580 100644 --- a/illuminate.py +++ b/illuminate.py @@ -6,19 +6,19 @@ from rdkit import Chem from rdkit.Chem import PandasTools as pdtl +from dask import bag +from dask.distributed import Client + from argenomic.operations import crossover, mutator from argenomic.mechanism import descriptor, fitness from argenomic.infrastructure import archive, arbiter -from dask import bag -from dask.distributed import Client, progress - -@hydra.main(config_path="./configuration/config.yaml") class illumination: def __init__(self, config: omegaconf.DictConfig) -> None: self.data_file = config.data_file self.batch_size = config.batch_size self.initial_size = config.initial_size + self.generations = config.generations self.mutator = mutator() self.crossover = crossover() @@ -30,9 +30,9 @@ def __init__(self, config: omegaconf.DictConfig) -> None: self.client = Client(n_workers=config.workers, threads_per_worker=config.threads) return None - def __call__(self, generations: int) -> None: + def __call__(self) -> None: self.initial_population() - for generation in range(generations): + for generation in range(self.generations): molecules = self.generate_molecules() molecules, descriptors, fitnesses = self.process_molecules(molecules) self.archive.add_to_archive(molecules, descriptors, fitnesses) @@ -41,7 +41,7 @@ def __call__(self, generations: int) -> None: return None def initial_population(self) -> None: - dataframe = pd.read_csv(self.data_file) + dataframe = pd.read_csv(hydra.utils.to_absolute_path(self.data_file)) pdtl.AddMoleculeColumnToFrame(dataframe, 'smiles', 'molecule') molecules = dataframe['molecule'].sample(n=self.initial_size).tolist() molecules = self.arbiter(self.unique_molecules(molecules)) @@ -76,5 +76,13 @@ def unique_molecules(molecules: List[Chem.Mol]) -> List[Chem.Mol]: molecule_dataframe.drop_duplicates('smiles', inplace = True) return molecule_dataframe['molecules'] + +@hydra.main(config_path="configuration", config_name="config.yaml") +def launch(config: omegaconf.DictConfig) -> None: + print(config.pretty()) + current_instance = illumination(config) + current_instance() + current_instance.client.close() + if __name__ == "__main__": - illumination()() + launch() diff --git a/results/thiotixene/archive_0.csv b/results/thiotixene/archive_0.csv deleted file mode 100644 index cf06c8f..0000000 --- a/results/thiotixene/archive_0.csv +++ /dev/null @@ -1,33 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCN(C)CC1,"[0.7640922616484852, 0.38294999999999996, 0.673, 0.9241466666666673]",0.4915254237288136 -CN1CCN(CCC(=O)NN2c3ccccc3Sc3cc(O)ccc32)CC1,"[0.4823090818424241, 0.5272666666666668, 0.42178571428571426, 0.7500833333333339]",0.45535714285714285 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCO)CC1,"[0.5700239782909091, 0.13583333333333328, 0.7016428571428571, 0.6990600000000007]",0.42857142857142855 -CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.652085490169697, 0.7536333333333339, 0.4651428571428572, 0.9261300000000005]",0.45 -CN1CCN(CCNCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.2924666666666668, 0.39921428571428574, 0.7300388888888896]",0.5142857142857142 -CN1CCN(CCCN2c3ccc(O)cc3Sc3ccc(Cl)cc32)CC1,"[0.4973723062666665, 0.797633333333334, 0.21392857142857144, 0.7693533333333338]",0.40350877192982454 -CN1CCN(Cc2ccc3ccccc3c2)CC1,"[0.04594742012121208, 0.5145333333333334, 0.04628571428571429, 0.4080222222222228]",0.3939393939393939 -CN1CCN(CCN(O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5337944260484848, 0.5918500000000001, 0.5452142857142857, 0.7581100000000006]",0.46017699115044247 -CCN1CCN(C(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7368185212, 0.21683333333333354, 0.7022142857142857, 0.8793400000000007]",0.4166666666666667 -CN1CCN(CCC(=O)NN2c3ccccc3Sc3cc([N+](=O)C[O-])ccc32)CC1,"[0.6126297292727272, 0.36436666666666656, 0.5854285714285714, 0.8221900000000006]",0.4369747899159664 -CCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.07297681733333332, 0.49670000000000014, 0.267, 0.3270866666666671]",0.3333333333333333 -CS(=O)(=O)N1CCN(CCc2ccccc2)CC1,"[0.13068045115151522, 0.2177166666666666, 0.2901428571428572, 0.36669777777777834]",0.3465346534653465 -CCN1CCN(C(=O)Nc2c3ccccc3nc3ccc(C)cc23)CC1,"[0.37331821632727274, 0.7276366666666672, 0.3462142857142857, 0.7410188888888894]",0.32231404958677684 -CN1CCN(CCC(=O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5246704895878785, 0.6436000000000003, 0.49949999999999994, 0.7706822222222229]",0.46017699115044247 -CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C)c1,"[0.25472432555151514, 0.7272700000000004, 0.267, 0.47596444444444486]",0.308411214953271 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4C=N)CC3)ccc21,"[0.6519752310545455, 0.31539500000000015, 0.7274999999999999, 0.8601444444444449]",0.4214876033057851 -Cc1ccc2nc3ccccc3c(CCN3CCN(C)CC3)c2c1,"[0.2854692357575759, 0.664386666666667, 0.1383571428571429, 0.684744444444445]",0.42201834862385323 -CCc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7526333333333338, 0.1913571428571429, 0.8009444444444449]",0.4818181818181818 -CCCn1c2ccccc2c(=O)c2cc(Cl)ccc21,"[0.1396254295393939, 0.7863500000000005, 0.15714285714285714, 0.45572222222222253]",0.25225225225225223 -CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1,"[0.6822704224363638, 0.5401833333333336, 0.5211428571428571, 0.8962944444444451]",0.4444444444444444 -NC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)ccc21,"[0.7004446692969697, 0.12503333333333375, 0.8649285714285713, 0.8629411111111113]",0.3779527559055118 -CCn1cc(O)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,"[0.21540326664242415, 0.24621666666666664, 0.5686428571428571, 0.4046622222222226]",0.3018867924528302 -CN1CCN(CCNCCc2ccccc2)CC1,"[0.06728741757575753, 0.2610166666666667, 0.1322142857142857, 0.4105855555555561]",0.33980582524271846 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -CN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(OC(=O)N(C)F)cc2)CC1,"[0.8611346449575754, 0.3655333333333333, 0.8766428571428572, 0.9488277777777784]",0.3816793893129771 -CN1CCN(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)CC1,"[0.38543423374545444, 0.13981666666666706, 0.33642857142857147, 0.6238755555555563]",0.3508771929824561 -CCCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1,"[0.3821978095515152, 0.17700000000000002, 0.5571428571428572, 0.551914444444445]",0.36036036036036034 diff --git a/results/thiotixene/archive_1.csv b/results/thiotixene/archive_1.csv deleted file mode 100644 index 9d73d2f..0000000 --- a/results/thiotixene/archive_1.csv +++ /dev/null @@ -1,44 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCN(C)CC1,"[0.7640922616484852, 0.38294999999999996, 0.673, 0.9241466666666673]",0.4915254237288136 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5516998867999999, 0.748183333333334, 0.7202142857142858, 0.700413333333334]",0.325 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.3122883302787879, 0.29445000000000005, 0.534, 0.4611511111111116]",0.330188679245283 -CN1CCN(CCC(=O)NN2c3ccccc3Sc3cc(O)ccc32)CC1,"[0.4823090818424241, 0.5272666666666668, 0.42178571428571426, 0.7500833333333339]",0.45535714285714285 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6944571134545454, 0.29573333333333335, 0.5802857142857143, 0.8777844444444451]",0.4482758620689655 -CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.652085490169697, 0.7536333333333339, 0.4651428571428572, 0.9261300000000005]",0.45 -CN1CCN(CCNCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.2924666666666668, 0.39921428571428574, 0.7300388888888896]",0.5142857142857142 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -CPCc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.5702093034727271, 0.7936166666666673, 0.1913571428571429, 0.8961111111111113]",0.4690265486725664 -CCN(c1ccccc1)S(=O)(=O)CCC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.7820977659757575, 0.9117500000000006, 0.7202142857142858, 0.9852577777777782]",0.2714285714285714 -CCN(C)S(=O)(=O)N(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5183521563999999, 0.5833666666666669, 0.7659285714285715, 0.6294411111111113]",0.3220338983050847 -CN1CCN(S(=O)(=O)N2CCN(CN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7763083226424242, 0.17126666666666732, 0.6034285714285715, 0.9433288888888895]",0.4112903225806452 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN(O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5337944260484848, 0.5918500000000001, 0.5452142857142857, 0.7581100000000006]",0.46017699115044247 -CCN1CCN(C(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7368185212, 0.21683333333333354, 0.7022142857142857, 0.8793400000000007]",0.4166666666666667 -CN1CCN(CCN(C=N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4095818091151514, 0.36416166666666666, 0.4836428571428572, 0.6728944444444451]",0.5145631067961165 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCc2ccc3c(c2)C(=O)C(=O)N3C)CC1,"[0.188373869430303, 0.1892666666666666, 0.31328571428571433, 0.464705555555556]",0.3584905660377358 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2699167069939394, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.2894736842105263 -Cc1ccc2nc3ccccc3c(NC(=O)N3CCN(C)CC3)c2c1,"[0.3308465494666667, 0.6626200000000003, 0.34621428571428575, 0.6897188888888893]",0.3418803418803419 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.5246704895878785, 0.6436000000000003, 0.49949999999999994, 0.7706822222222229]",0.4732142857142857 -CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C)c1,"[0.25472432555151514, 0.7272700000000004, 0.267, 0.47596444444444486]",0.308411214953271 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(=O)CN1CCN(C)CC1,"[0.7216205947878791, 0.3179333333333333, 0.673, 0.8728466666666673]",0.4661016949152542 -Cc1ccc2c(c1)N(C(=O)N1CCN(C)CC1)c1ccccc1S2,"[0.34588040391515146, 0.7441866666666672, 0.1913571428571429, 0.6483222222222227]",0.42592592592592593 -CN1CCN(CCC=C(F)CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5884978073333332, 0.640216666666667, 0.3132857142857143, 0.8458422222222229]",0.5181818181818182 -CCc1ccc2c(c1)N(C(C)=O)c1ccccc1S2,"[0.13359828818181815, 0.8163666666666671, 0.1450714285714286, 0.43561111111111156]",0.3113207547169811 -CN1CCN(CCN(C)CC(F)=CCS(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5884978073333332, 0.5243500000000001, 0.3132857142857143, 0.8513977777777786]",0.4649122807017544 -CCN(Cl)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1,"[0.5547847482545456, 0.36504999999999993, 0.5211428571428571, 0.6604166666666671]",0.36607142857142855 -NC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)ccc21,"[0.7004446692969697, 0.12503333333333375, 0.8649285714285713, 0.8629411111111113]",0.3779527559055118 -CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(O)cn2CCC(N)=O,"[0.3457239140727273, 0.05546666666666672, 0.8764285714285716, 0.4950777777777781]",0.2920353982300885 -CCn1cc(O)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,"[0.21540326664242415, 0.24621666666666664, 0.5686428571428571, 0.4046622222222226]",0.3018867924528302 -CN1CCN(CCNCc2ccccc2)CC1,"[0.024815750715151463, 0.2539333333333333, 0.1322142857142857, 0.35650777777777826]",0.35 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN(F)C(=O)Oc1ccc(S(=O)(=O)N(C)O)cc1,"[0.16071900203636375, 0.2519, 0.6225, 0.20080333333333364]",0.21100917431192662 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -CS(=O)(=O)N1CCN(CCCCC(=O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.803437763430303, 0.6619333333333337, 0.7433571428571429, 0.972391111111112]",0.390625 -CN1CCN(CN(C)S(=O)(=O)c2ccc(OC(=O)N(C)F)cc2)CC1,"[0.45194668010909106, 0.22118333333333332, 0.5242857142857142, 0.5580311111111117]",0.39090909090909093 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 diff --git a/results/thiotixene/archive_10.csv b/results/thiotixene/archive_10.csv deleted file mode 100644 index 08d842b..0000000 --- a/results/thiotixene/archive_10.csv +++ /dev/null @@ -1,64 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 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-CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6884491265333331, 0.866333333333334, 0.49949999999999994, 0.9748377777777784]",0.4789915966386555 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCC(=O)NF)CC1,"[0.7063920910787881, 0.20224999999999993, 0.765, 0.7744144444444452]",0.4 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -Cc1ccc2c(c1)N(C(=O)CCCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7753200000000007, 0.1913571428571429, 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0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CCC=C(CCN2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7399344707393938, 0.814283333333334, 0.6857142857142857, 0.9879533333333341]",0.45528455284552843 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)[N+](=O)[O-])CC1,"[0.25791243729696967, 0.06468333333333343, 0.6214285714285714, 0.3491355555555559]",0.3269230769230769 -CN1CCN(CCNCc2ccccc2)CC1,"[0.024815750715151463, 0.2539333333333333, 0.1322142857142857, 0.35650777777777826]",0.35 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CC1CCN(CCC=C(F)CN(C)CN(C)CCN2CCN(C)CC2)C1,"[0.43735386212121213, 0.3567000000000004, 0.11571428571428573, 0.7565888888888898]",0.2440944881889764 -CN1CCN(OC(=O)S(=O)(=O)CCF)CC1,"[0.08810198842424243, 0.028283333333333365, 0.47800000000000004, 0.17014222222222258]",0.21904761904761905 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 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-Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_11.csv b/results/thiotixene/archive_11.csv deleted file mode 100644 index 514fb62..0000000 --- a/results/thiotixene/archive_11.csv +++ /dev/null @@ -1,67 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 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0.47800000000000004, 0.21809777777777822]",0.23076923076923078 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(C)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24889529670303034, 0.3306666666666667, 0.6387142857142857, 0.5017844444444449]",0.3148148148148148 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_13.csv b/results/thiotixene/archive_13.csv deleted file mode 100644 index ae67af9..0000000 --- a/results/thiotixene/archive_13.csv +++ /dev/null @@ -1,67 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5516998867999999, 0.7481833333333339, 0.7202142857142858, 0.700413333333334]",0.33613445378151263 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(C)CC(F)=CCCN2CCN(N3CCN(C)CC3)CC2)CC1,"[0.6071643109939394, 0.11485000000000108, 0.16200000000000006, 0.9147222222222233]",0.2127659574468085 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6884491265333331, 0.866333333333334, 0.49949999999999994, 0.9748377777777784]",0.4789915966386555 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCC(=O)NF)CC1,"[0.7063920910787881, 0.20224999999999993, 0.765, 0.7744144444444452]",0.4 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -Cc1ccc2c(c1)N(C(=O)CCCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7753200000000007, 0.1913571428571429, 0.8006777777777782]",0.4818181818181818 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -CN1CCN(CCc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.7577741849939393, 0.787433333333334, 0.31328571428571433, 0.892675555555556]",0.4864864864864865 -CN1CCN(CCNN2CCN(CCNCc3ccccc3)CC2)CC1,"[0.4100004398545454, 0.10763333333333414, 0.26442857142857146, 0.756682222222223]",0.2755905511811024 -CC(N)N([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.212311142109091, 0.30448333333333333, 0.7609999999999999, 0.37351777777777817]",0.27522935779816515 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCC=C(F)OC(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6368569864606061, 0.5908833333333336, 0.5011428571428571, 0.8124755555555562]",0.5089285714285714 -CN1CCN(CCOCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7853982185575759, 0.2334833333333338, 0.6462142857142856, 0.9466955555555564]",0.48717948717948717 -CN1CCN(CCN(O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4641592778545454, 0.3023166666666668, 0.48092857142857154, 0.681403333333334]",0.5192307692307693 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(C(F)=CCF)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.30633350058181824, 0.597916666666667, 0.2901428571428572, 0.4647311111111116]",0.3181818181818182 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CS(=O)(=O)c2ccccc2)CC1,"[0.08820878429090907, 0.19419999999999993, 0.2901428571428572, 0.3062755555555561]",0.4 -CC1=CN(S(=O)(=O)c2ccccc2)CCN1C,"[0.08210075379393937, 0.3306666666666667, 0.2901428571428572, 0.2968977777777782]",0.2815533980582524 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5063722670666669, 0.8650200000000007, 0.2901428571428572, 0.7240533333333337]",0.4144144144144144 -CN1CCN(CCC=C(C=N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5308887791999999, 0.5218783333333334, 0.4836428571428572, 0.8257500000000005]",0.5327102803738317 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -N=C(N)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4579409882424243, 0.286445, 0.8342142857142857, 0.6393544444444449]",0.3389830508474576 -CC1CCN(CCC=C(F)N(C)CCN2CCN(C)CC2)C1,"[0.26445128871515156, 0.3680666666666667, 0.09257142857142858, 0.5621777777777784]",0.2564102564102564 -CN1CCN(CCC=C2CC2(N)N([N+](=O)[O-])S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6672071980121211, 0.3574666666666668, 0.8072857142857142, 0.8682177777777781]",0.5087719298245614 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)CC1,"[0.3524105283999998, 0.19275000000000056, 0.11571428571428573, 0.6575444444444453]",0.24390243902439024 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.44286897437575745, 0.6820833333333337, 0.19135714285714286, 0.6962777777777783]",0.48148148148148145 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CC=CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.2549052582666668, 0.9967700000000007, 0.1450714285714286, 0.5882000000000006]",0.32142857142857145 -CN1CCN(Cc2ccc3c(c2)Sc2ccccc2N3CCS(=O)(=O)N(C)C)CC1,"[0.6702455096969695, 0.5713500000000002, 0.33642857142857147, 0.9362311111111119]",0.5454545454545454 -CCCN1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5640262069090909, 0.3721166666666667, 0.5571428571428572, 0.7346733333333341]",0.44144144144144143 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CCC=C(CCN2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7399344707393938, 0.814283333333334, 0.6857142857142857, 0.9879533333333341]",0.45528455284552843 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CC1=CCN(CCC=C(F)CN(C)CN(C)CCN2CCN(C)CC2)C1,"[0.4312458316242424, 0.3433833333333336, 0.11571428571428573, 0.7563222222222232]",0.264 -CCCS(=O)(=O)C(=O)ON1CCN(C)CC1,"[0.07605675168484848, 0.10170000000000005, 0.47800000000000004, 0.21809777777777822]",0.23076923076923078 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(C)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24889529670303034, 0.3306666666666667, 0.6387142857142857, 0.5017844444444449]",0.3148148148148148 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_14.csv b/results/thiotixene/archive_14.csv deleted file mode 100644 index 3a79914..0000000 --- a/results/thiotixene/archive_14.csv +++ /dev/null @@ -1,69 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5516998867999999, 0.7481833333333339, 0.7202142857142858, 0.700413333333334]",0.33613445378151263 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCNN2CCN(CCNCc3ccccc3Br)CC2)CC1,"[0.6460929006666666, 0.23471666666666713, 0.26442857142857146, 0.8422377777777785]",0.2713178294573643 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCC(=O)NF)CC1,"[0.7063920910787881, 0.20224999999999993, 0.765, 0.7744144444444452]",0.4 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5946023745818181, 0.9330366666666675, 0.19135714285714286, 0.9535333333333339]",0.5 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -CN1CCN(CCc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.7577741849939393, 0.787433333333334, 0.31328571428571433, 0.892675555555556]",0.4864864864864865 -CN1CCN(CCNN2CCN(CCNCc3ccccc3)CC2)CC1,"[0.4100004398545454, 0.10763333333333414, 0.26442857142857146, 0.756682222222223]",0.2755905511811024 -CC(N)N([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.212311142109091, 0.30448333333333333, 0.7609999999999999, 0.37351777777777817]",0.27522935779816515 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CC(=CCCN1CCN(C)CC1)OC(=O)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.624811749721212, 0.6063666666666668, 0.5011428571428571, 0.8632088888888894]",0.5225225225225225 -CN1CCN(CCOCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7853982185575759, 0.2334833333333338, 0.6462142857142856, 0.9466955555555564]",0.48717948717948717 -CN1CCN(CCC=C(CN)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5369968096969696, 0.4067333333333334, 0.4991428571428571, 0.8287577777777784]",0.5327102803738317 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CC=C(F)N(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.25181659698181835, 0.606316666666667, 0.2901428571428572, 0.4613866666666671]",0.32710280373831774 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CS(=O)(=O)c2ccccc2)CC1,"[0.08820878429090907, 0.19419999999999993, 0.2901428571428572, 0.3062755555555561]",0.4 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5063722670666669, 0.8650200000000007, 0.2901428571428572, 0.7240533333333337]",0.4144144144144144 -CN1CCN(CCC=C(C=N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5308887791999999, 0.5218783333333334, 0.4836428571428572, 0.8257500000000005]",0.5327102803738317 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN1CCN(N2CCN(CCC(=O)N3c4ccccc4Sc4ccc(F)cc43)CC2)CC1,"[0.697622756969697, 0.6041833333333337, 0.23764285714285716, 0.9534555555555563]",0.4126984126984127 -N=C(N)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4579409882424243, 0.286445, 0.8342142857142857, 0.6393544444444449]",0.3389830508474576 -CC1CCN(CCC=C(F)N(C)CCN2CCN(C)CC2)C1,"[0.26445128871515156, 0.3680666666666667, 0.09257142857142858, 0.5621777777777784]",0.2564102564102564 -CN1CCN(CCC=C(N)OC(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6278276556848483, 0.42241666666666666, 0.687, 0.8466911111111116]",0.5089285714285714 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)CC1,"[0.3524105283999998, 0.19275000000000056, 0.11571428571428573, 0.6575444444444453]",0.24390243902439024 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.44286897437575745, 0.6820833333333337, 0.19135714285714286, 0.6962777777777783]",0.48148148148148145 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CC=CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.2549052582666668, 0.9967700000000007, 0.1450714285714286, 0.5882000000000006]",0.32142857142857145 -CN1CCN(Cc2ccc3c(c2)Sc2ccccc2N3CCS(=O)(=O)N(C)C)CC1,"[0.6702455096969695, 0.5713500000000002, 0.33642857142857147, 0.9362311111111119]",0.5454545454545454 -CCCN1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5640262069090909, 0.3721166666666667, 0.5571428571428572, 0.7346733333333341]",0.44144144144144143 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CCC=C(F)CC=C(F)OC(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.8126808601454545, 0.7981333333333339, 0.5011428571428571, 0.9658977777777783]",0.4634146341463415 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(CCNCc3ccccc3)CC2)CC1,"[0.6460929006666668, 0.2780166666666671, 0.20164285714285718, 0.8414633333333341]",0.28125 -CCCS(=O)(=O)C(=O)ON1CCN(C)CC1,"[0.07605675168484848, 0.10170000000000005, 0.47800000000000004, 0.21809777777777822]",0.23076923076923078 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(C)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24889529670303034, 0.3306666666666667, 0.6387142857142857, 0.5017844444444449]",0.3148148148148148 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_15.csv b/results/thiotixene/archive_15.csv deleted file mode 100644 index 9a6f1f8..0000000 --- a/results/thiotixene/archive_15.csv +++ /dev/null @@ -1,70 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5516998867999999, 0.7481833333333339, 0.7202142857142858, 0.700413333333334]",0.33613445378151263 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCNN2CCN(CCNCc3ccccc3Br)CC2)CC1,"[0.6460929006666666, 0.23471666666666713, 0.26442857142857146, 0.8422377777777785]",0.2713178294573643 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN1CCN(CCN(Br)N2CCN(CF)CC2)CC1,"[0.33978101854545456, 0.13421666666666685, 0.11571428571428573, 0.4299000000000005]",0.20869565217391303 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 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-CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(=CCCN)CN)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.35861666666666664, 0.6387142857142857, 0.5522844444444449]",0.3153153153153153 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.4605487355393939, 0.9161833333333339, 0.267, 0.5786422222222226]",0.2972972972972973 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_18.csv b/results/thiotixene/archive_18.csv deleted file mode 100644 index 9cb42b6..0000000 --- a/results/thiotixene/archive_18.csv +++ /dev/null @@ -1,71 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.7156228234060609, 0.5000833333333335, 0.6442142857142857, 0.9382355555555562]",0.5221238938053098 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5516998867999999, 0.7481833333333339, 0.7202142857142858, 0.700413333333334]",0.33613445378151263 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 0.42933333333333396]",0.22522522522522523 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCC(=O)NF)CC1,"[0.7063920910787881, 0.20224999999999993, 0.765, 0.7744144444444452]",0.4 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -Cc1c(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc(Cl)c1CCN1CCN(C)CC1,"[0.8002458518545456, 0.8388366666666673, 0.31328571428571433, 0.9453088888888895]",0.49107142857142855 -CN1CCN(CCN2CCN(CCNN=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.16251666666666734, 0.2667857142857143, 0.7650633333333341]",0.2857142857142857 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CC(=CCCN1CCN(C)CC1)OC(=O)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.624811749721212, 0.6063666666666668, 0.5011428571428571, 0.8632088888888894]",0.5225225225225225 -CN1CCN(CCOCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7853982185575759, 0.2334833333333338, 0.6462142857142856, 0.9466955555555564]",0.48717948717948717 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5063722670666669, 0.8650200000000007, 0.2901428571428572, 0.7240533333333337]",0.4144144144144144 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN1CCN(N2CCN(CCC(=O)N3c4ccccc4Sc4ccc(F)cc43)CC2)CC1,"[0.697622756969697, 0.6041833333333337, 0.23764285714285716, 0.9534555555555563]",0.4126984126984127 -N=C(N)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4579409882424243, 0.286445, 0.8342142857142857, 0.6393544444444449]",0.3389830508474576 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCC=C(N)OC(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6278276556848483, 0.42241666666666666, 0.687, 0.8466911111111116]",0.5089285714285714 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3884623298909093, 0.7892033333333339, 0.06942857142857144, 0.7478222222222227]",0.49056603773584906 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CC=CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.2549052582666668, 0.9967700000000007, 0.1450714285714286, 0.5882000000000006]",0.32142857142857145 -CN1CCN(Cc2ccc3c(c2)Sc2ccccc2N3S(=O)(=O)N(C)C)CC1,"[0.5853021759757574, 0.5571833333333336, 0.33642857142857147, 0.8280755555555562]",0.5471698113207547 -CCCN1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5640262069090909, 0.3721166666666667, 0.5571428571428572, 0.7346733333333341]",0.44144144144144143 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CCc2c(Cl)ccc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)c2C=N)CC1,"[0.8396253941818183, 0.7870450000000005, 0.4836428571428572, 0.9802944444444446]",0.4782608695652174 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CCCS(=O)(=O)C(=O)ON1CCN(C)CC1,"[0.07605675168484848, 0.10170000000000005, 0.47800000000000004, 0.21809777777777822]",0.23076923076923078 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(N)=CCCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24278726620606067, 0.35153333333333325, 0.6387142857142857, 0.49820666666666713]",0.32407407407407407 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.4605487355393939, 0.9161833333333339, 0.267, 0.5786422222222226]",0.2972972972972973 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_19.csv b/results/thiotixene/archive_19.csv deleted file mode 100644 index 945c375..0000000 --- a/results/thiotixene/archive_19.csv +++ /dev/null @@ -1,74 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.7156228234060609, 0.5000833333333335, 0.6442142857142857, 0.9382355555555562]",0.5221238938053098 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5516998867999999, 0.7481833333333339, 0.7202142857142858, 0.700413333333334]",0.33613445378151263 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 0.42933333333333396]",0.22522522522522523 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(Cl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.17861373646060597, 0.42041666666666666, 0.5751428571428571, 0.21009111111111128]",0.2 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCC(=O)NF)CC1,"[0.7063920910787881, 0.20224999999999993, 0.765, 0.7744144444444452]",0.4 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CCCN([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.20929523614545445, 0.48870000000000013, 0.5751428571428571, 0.3902800000000004]",0.2962962962962963 -Cc1c(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc(Cl)c1CCN1CCN(C)CC1,"[0.8002458518545456, 0.8388366666666673, 0.31328571428571433, 0.9453088888888895]",0.49107142857142855 -CN1CCN(CCN2CCN(CCNN=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.16251666666666734, 0.2667857142857143, 0.7650633333333341]",0.2857142857142857 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CC(=CCCN1CCN(C)CC1)OC(=O)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.624811749721212, 0.6063666666666668, 0.5011428571428571, 0.8632088888888894]",0.5225225225225225 -CN1CCN(CCON=CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.8247777608848486, 0.23111666666666686, 0.7345, 0.9869733333333341]",0.48739495798319327 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5063722670666669, 0.8650200000000007, 0.2901428571428572, 0.7240533333333337]",0.4144144144144144 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)CCN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.7037307874666667, 0.6451833333333338, 0.23764285714285716, 0.9769444444444452]",0.41935483870967744 -N=C(N)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4579409882424243, 0.286445, 0.8342142857142857, 0.6393544444444449]",0.3389830508474576 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCC=C(N)OC(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6278276556848483, 0.42241666666666666, 0.687, 0.8466911111111116]",0.5089285714285714 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CC=CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.2549052582666668, 0.9967700000000007, 0.1450714285714286, 0.5882000000000006]",0.32142857142857145 -CN1CCN(Cc2ccc3c(c2)Sc2ccccc2N3S(=O)(=O)N(C)C)CC1,"[0.5853021759757574, 0.5571833333333336, 0.33642857142857147, 0.8280755555555562]",0.5471698113207547 -CCCN1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5640262069090909, 0.3721166666666667, 0.5571428571428572, 0.7346733333333341]",0.44144144144144143 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CCCS(=O)(=O)C(=O)ON1CCN(C)CC1,"[0.07605675168484848, 0.10170000000000005, 0.47800000000000004, 0.21809777777777822]",0.23076923076923078 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(N)=CCCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24278726620606067, 0.35153333333333325, 0.6387142857142857, 0.49820666666666713]",0.32407407407407407 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -Cc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.4605487355393939, 0.9252566666666672, 0.267, 0.5797088888888892]",0.3 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_2.csv b/results/thiotixene/archive_2.csv deleted file mode 100644 index c848d6f..0000000 --- a/results/thiotixene/archive_2.csv +++ /dev/null @@ -1,53 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCN(C)CC1,"[0.7640922616484852, 0.38294999999999996, 0.673, 0.9241466666666673]",0.4915254237288136 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5516998867999999, 0.748183333333334, 0.7202142857142858, 0.700413333333334]",0.325 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.41267393364848487, 0.43296666666666667, 0.3132857142857143, 0.6924200000000007]",0.5294117647058824 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(C)=O,"[0.4243951453333335, 0.4466833333333334, 0.6267142857142858, 0.5588133333333338]",0.3217391304347826 -CN1CCN(CN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6095137797333333, 0.22363333333333335, 0.5802857142857143, 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0.7659285714285715, 0.6294411111111113]",0.3220338983050847 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN(O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5337944260484848, 0.5918500000000001, 0.5452142857142857, 0.7581100000000006]",0.46017699115044247 -CN(C)S(=O)(=O)N(CC(=O)N1CCN(CCP)CC1)S(=O)(=O)c1ccc2ccccc2c1,"[0.8337324201757575, 0.1927000000000001, 0.7022142857142857, 0.9782622222222221]",0.4180327868852459 -CN1CCN(CCN(C=N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4095818091151514, 0.36416166666666666, 0.4836428571428572, 0.6728944444444451]",0.5145631067961165 -CCC(=O)Nc1cc(S(=O)(=O)N(Cl)CC)ccc1Cl,"[0.30003096566060605, 0.5588166666666669, 0.47485714285714287, 0.39768333333333367]",0.20535714285714285 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0.7346733333333341]",0.44144144144144143 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CCCS(=O)(=O)C(=O)ON1CCN(C)CC1,"[0.07605675168484848, 0.10170000000000005, 0.47800000000000004, 0.21809777777777822]",0.23076923076923078 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(N)=CCCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24278726620606067, 0.35153333333333325, 0.6387142857142857, 0.49820666666666713]",0.32407407407407407 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -Cc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.4605487355393939, 0.9252566666666672, 0.267, 0.5797088888888892]",0.3 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_21.csv b/results/thiotixene/archive_21.csv deleted file mode 100644 index 5aebc63..0000000 --- a/results/thiotixene/archive_21.csv +++ /dev/null @@ -1,74 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.7156228234060609, 0.5000833333333335, 0.6442142857142857, 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0.7346733333333341]",0.44144144144144143 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CCCS(=O)(=O)C(=O)ON1CCN(C)CC1,"[0.07605675168484848, 0.10170000000000005, 0.47800000000000004, 0.21809777777777822]",0.23076923076923078 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(N)=CCCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24278726620606067, 0.35153333333333325, 0.6387142857142857, 0.49820666666666713]",0.32407407407407407 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -Cc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.4605487355393939, 0.9252566666666672, 0.267, 0.5797088888888892]",0.3 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_23.csv b/results/thiotixene/archive_23.csv deleted file mode 100644 index ff53ca6..0000000 --- a/results/thiotixene/archive_23.csv +++ /dev/null @@ -1,74 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.7156228234060609, 0.5000833333333335, 0.6442142857142857, 0.9382355555555562]",0.5221238938053098 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 0.42933333333333396]",0.22522522522522523 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(Cl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.17861373646060597, 0.42041666666666666, 0.5751428571428571, 0.21009111111111128]",0.2 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CCCN([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.20929523614545445, 0.48870000000000013, 0.5751428571428571, 0.3902800000000004]",0.2962962962962963 -Cc1c(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc(Cl)c1CCN1CCN(C)CC1,"[0.8002458518545456, 0.8388366666666673, 0.31328571428571433, 0.9453088888888895]",0.49107142857142855 -CN1CCN(CCN2CCN(CCN(C)N=Cc3ccccc3)CC2)CC1,"[0.44636407621818175, 0.2195500000000007, 0.20400000000000001, 0.8164777777777786]",0.312 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CC(=CCCN1CCN(C)CC1)OC(=O)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.624811749721212, 0.6063666666666668, 0.5011428571428571, 0.8632088888888894]",0.5225225225225225 -CN1CCN(CCON=CN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7823060940242424, 0.22403333333333345, 0.7345, 0.9328955555555564]",0.5 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CC(=CCCN1CCCCC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4460216640484849, 0.7900166666666673, 0.2901428571428572, 0.7506866666666672]",0.41964285714285715 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.6791489279272725, 0.41778333333333334, 0.7073571428571429, 0.8362877777777784]",0.5178571428571429 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CCCC=C(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7773666666666673, 0.267, 0.528464444444445]",0.3490566037735849 -CNS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.5853021759757575, 0.49079999999999996, 0.39921428571428574, 0.8243944444444449]",0.5566037735849056 -CCCN1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5640262069090909, 0.3721166666666667, 0.5571428571428572, 0.7346733333333341]",0.44144144144144143 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(N)=CCCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24278726620606067, 0.35153333333333325, 0.6387142857142857, 0.49820666666666713]",0.32407407407407407 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_24.csv b/results/thiotixene/archive_24.csv deleted file mode 100644 index 4cc7d29..0000000 --- a/results/thiotixene/archive_24.csv +++ /dev/null @@ -1,76 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.7156228234060609, 0.5000833333333335, 0.6442142857142857, 0.9382355555555562]",0.5221238938053098 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 0.42933333333333396]",0.22522522522522523 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(Cl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.17861373646060597, 0.42041666666666666, 0.5751428571428571, 0.21009111111111128]",0.2 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CCCN([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.20929523614545445, 0.48870000000000013, 0.5751428571428571, 0.3902800000000004]",0.2962962962962963 -Cc1c(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc(Cl)c1CCN1CCN(C)CC1,"[0.8002458518545456, 0.8388366666666673, 0.31328571428571433, 0.9453088888888895]",0.49107142857142855 -CN1CCN(CCN2CCN(CCN(C)N=Cc3ccccc3)CC2)CC1,"[0.44636407621818175, 0.2195500000000007, 0.20400000000000001, 0.8164777777777786]",0.312 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CC(=CCCN1CCN(C)CC1)OC(=O)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.624811749721212, 0.6063666666666668, 0.5011428571428571, 0.8632088888888894]",0.5225225225225225 -CN1CCN(CCON=CN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7823060940242424, 0.22403333333333345, 0.7345, 0.9328955555555564]",0.5 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CC(=CCCN1CCCC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4035499971878788, 0.7250000000000005, 0.2901428571428572, 0.6993866666666672]",0.43119266055045874 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.6791489279272725, 0.41778333333333334, 0.7073571428571429, 0.8362877777777784]",0.5178571428571429 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CCCC=C(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7773666666666673, 0.267, 0.528464444444445]",0.3490566037735849 -CNS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.5853021759757575, 0.49079999999999996, 0.39921428571428574, 0.8243944444444449]",0.5566037735849056 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CCC=C(CC(=O)n1c2ccccc2c2ccc([N+](=O)[O-])cc21)[N+](=O)[O-],"[0.38818536539393933, 0.8006000000000006, 0.7734285714285715, 0.630114444444445]",0.21705426356589147 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(N)=CCCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24278726620606067, 0.35153333333333325, 0.6387142857142857, 0.49820666666666713]",0.32407407407407407 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_25.csv b/results/thiotixene/archive_25.csv deleted file mode 100644 index 39873aa..0000000 --- a/results/thiotixene/archive_25.csv +++ /dev/null @@ -1,78 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.7156228234060609, 0.5000833333333335, 0.6442142857142857, 0.9382355555555562]",0.5221238938053098 -CC(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.10317185806060614, 0.7458166666666669, 0.1450714285714286, 0.3309444444444447]",0.29523809523809524 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 0.42933333333333396]",0.22522522522522523 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(Cl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.17861373646060597, 0.42041666666666666, 0.5751428571428571, 0.21009111111111128]",0.2 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CCCN([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.20929523614545445, 0.48870000000000013, 0.5751428571428571, 0.3902800000000004]",0.2962962962962963 -Cc1c(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc(Cl)c1CCN1CCN(C)CC1,"[0.8002458518545456, 0.8388366666666673, 0.31328571428571433, 0.9453088888888895]",0.49107142857142855 -CN1CCN(CCN2CCN(CCN(C)N=Cc3ccccc3)CC2)CC1,"[0.44636407621818175, 0.2195500000000007, 0.20400000000000001, 0.8164777777777786]",0.312 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CC(=CCCN1CCN(C)CC1)OC(=O)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.624811749721212, 0.6063666666666668, 0.5011428571428571, 0.8632088888888894]",0.5225225225225225 -CN1CCN(CCON=CN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7823060940242424, 0.22403333333333345, 0.7345, 0.9328955555555564]",0.5 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CC(=CCCN1CCCC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4035499971878788, 0.7250000000000005, 0.2901428571428572, 0.6993866666666672]",0.43119266055045874 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.6791489279272725, 0.41778333333333334, 0.7073571428571429, 0.8362877777777784]",0.5178571428571429 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CCCC=C(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7773666666666673, 0.267, 0.528464444444445]",0.3490566037735849 -CNS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.5853021759757575, 0.49079999999999996, 0.39921428571428574, 0.8243944444444449]",0.5566037735849056 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN(C(N)=CCCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24278726620606067, 0.35153333333333325, 0.6387142857142857, 0.49820666666666713]",0.32407407407407407 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_26.csv b/results/thiotixene/archive_26.csv deleted file mode 100644 index 1a34f97..0000000 --- a/results/thiotixene/archive_26.csv +++ /dev/null @@ -1,79 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.7156228234060609, 0.5000833333333335, 0.6442142857142857, 0.9382355555555562]",0.5221238938053098 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 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-CN1CCN(CCNN=Cc2ccccc2)CC1,"[0.06419529304242419, 0.22624999999999998, 0.22049999999999997, 0.39973000000000053]",0.35294117647058826 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(NCc3ccc4ccccc4c3)CC2)CC1,"[0.7127121428969696, 0.45605, 0.20164285714285718, 0.9278188888888896]",0.33858267716535434 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 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0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CCCC=C(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7773666666666673, 0.267, 0.528464444444445]",0.3490566037735849 -CNS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.5853021759757575, 0.49079999999999996, 0.39921428571428574, 0.8243944444444449]",0.5566037735849056 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 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0.5063933333333337]",0.29464285714285715 diff --git a/results/thiotixene/archive_30.csv b/results/thiotixene/archive_30.csv deleted file mode 100644 index f11710b..0000000 --- a/results/thiotixene/archive_30.csv +++ /dev/null @@ -1,80 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(P)[N+](=O)[O-])cc32)CC1,"[0.7760628269030301, 0.5015333333333336, 0.6445714285714287, 0.9297688888888896]",0.5495495495495496 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 0.42933333333333396]",0.22522522522522523 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CC(=CCCN1CCN(C)CC1)CCc1ccc2ccccc2c1,"[0.29466939078787874, 0.8093666666666673, 0.04628571428571429, 0.7175555555555563]",0.42201834862385323 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -Cc1ccc2c(c1)N(C(=O)C(=CCCN1CCN(C)CC1)C(=O)N(C)F)c1ccccc1S2,"[0.7369682587515151, 0.7551866666666672, 0.33642857142857147, 0.9933888888888889]",0.5084745762711864 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6367170327148786, 0.4857333333333334, 0.6456428571428572, 0.8014255555555563]",0.5754716981132075 -CNS(=O)(=O)NS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.8246136889212123, 0.29653333333333337, 0.7289999999999999, 0.9583444444444448]",0.5086206896551724 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(Cl)S(=O)(=O)c1ccc(CN)c([N+](=O)[O-])c1,"[0.16366077115151514, 0.22130000000000002, 0.7610000000000001, 0.24210666666666683]",0.205607476635514 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CC(=CCCN1CCCC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4035499971878788, 0.7250000000000005, 0.2901428571428572, 0.6993866666666672]",0.43119266055045874 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.6791489279272725, 0.41778333333333334, 0.7073571428571429, 0.8362877777777784]",0.5178571428571429 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CCCC=C(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7773666666666673, 0.267, 0.528464444444445]",0.3490566037735849 -CNS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.5853021759757575, 0.49079999999999996, 0.39921428571428574, 0.8243944444444449]",0.5566037735849056 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.33332692036363637, 0.42705000000000015, 0.8832857142857142, 0.39371777777777794]",0.15833333333333333 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_31.csv b/results/thiotixene/archive_31.csv deleted file mode 100644 index b99643b..0000000 --- a/results/thiotixene/archive_31.csv +++ /dev/null @@ -1,81 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(P)[N+](=O)[O-])cc32)CC1,"[0.7760628269030301, 0.5015333333333336, 0.6445714285714287, 0.9297688888888896]",0.5495495495495496 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN1CCN(CCN(Br)N2CCN(C)CC2)CC1,"[0.2852641149454545, 0.08468333333333355, 0.11571428571428573, 0.42933333333333396]",0.22522522522522523 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CCN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.33949158326033324, 0.6144833333333336, 0.5993571428571429, 0.4873922222222226]",0.3904761904761905 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CC(=CCCN1CCN(C)CC1)CCc1ccc2ccccc2c1,"[0.29466939078787874, 0.8093666666666673, 0.04628571428571429, 0.7175555555555563]",0.42201834862385323 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -Cc1ccc2c(c1)N(C(=O)C(=CCCN1CCN(C)CC1)C(=O)N(C)F)c1ccccc1S2,"[0.7369682587515151, 0.7551866666666672, 0.33642857142857147, 0.9933888888888889]",0.5084745762711864 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6367170327148786, 0.4857333333333334, 0.6456428571428572, 0.8014255555555563]",0.5754716981132075 -CNS(=O)(=O)NS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.8246136889212123, 0.29653333333333337, 0.7289999999999999, 0.9583444444444448]",0.5086206896551724 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(Cl)S(=O)(=O)c1ccc(CN)c([N+](=O)[O-])c1,"[0.16366077115151514, 0.22130000000000002, 0.7610000000000001, 0.24210666666666683]",0.205607476635514 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CC(=CCCN1CCCC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4035499971878788, 0.7250000000000005, 0.2901428571428572, 0.6993866666666672]",0.43119266055045874 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.6791489279272725, 0.41778333333333334, 0.7073571428571429, 0.8362877777777784]",0.5178571428571429 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CCCC=C(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7773666666666673, 0.267, 0.528464444444445]",0.3490566037735849 -CNS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.5853021759757575, 0.49079999999999996, 0.39921428571428574, 0.8243944444444449]",0.5566037735849056 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.33332692036363637, 0.42705000000000015, 0.8832857142857142, 0.39371777777777794]",0.15833333333333333 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_32.csv b/results/thiotixene/archive_32.csv deleted file mode 100644 index 43acc07..0000000 --- a/results/thiotixene/archive_32.csv +++ /dev/null @@ -1,82 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(P)[N+](=O)[O-])cc32)CC1,"[0.7760628269030301, 0.5015333333333336, 0.6445714285714287, 0.9297688888888896]",0.5495495495495496 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(CN(N)Cc3ccccc3)CC2)CC1,"[0.6491088066303031, 0.2019500000000004, 0.3247142857142858, 0.8195044444444451]",0.28346456692913385 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN(C)CCN(C)N(Br)CCN1CCN(C)CC1,"[0.2913721454424242, 0.1256833333333337, 0.11571428571428573, 0.4528222222222229]",0.2641509433962264 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.38497915608457567, 0.5239333333333334, 0.6225, 0.5223477777777782]",0.4095238095238095 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CC(=CCCN1CCN(C)CC1)CCc1ccc2ccccc2c1,"[0.29466939078787874, 0.8093666666666673, 0.04628571428571429, 0.7175555555555563]",0.42201834862385323 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.5521307077212121, 0.8680200000000008, 0.19135714285714286, 0.9022333333333338]",0.5135135135135135 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -Cc1ccc2c(c1)N(C(=O)C(=CCCN1CCN(C)CC1)C(=O)N(C)F)c1ccccc1S2,"[0.7369682587515151, 0.7551866666666672, 0.33642857142857147, 0.9933888888888889]",0.5084745762711864 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1S(=O)(=O)N[N+](=O)[O-],"[0.3574847112727272, 0.12322000000000007, 0.9049285714285716, 0.3255188888888891]",0.19298245614035087 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6367170327148786, 0.4857333333333334, 0.6456428571428572, 0.8014255555555563]",0.5754716981132075 -CNS(=O)(=O)NS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.8246136889212123, 0.29653333333333337, 0.7289999999999999, 0.9583444444444448]",0.5086206896551724 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(Cl)S(=O)(=O)c1ccc(CN)c([N+](=O)[O-])c1,"[0.16366077115151514, 0.22130000000000002, 0.7610000000000001, 0.24210666666666683]",0.205607476635514 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CC(=CCCN1CCCC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4035499971878788, 0.7250000000000005, 0.2901428571428572, 0.6993866666666672]",0.43119266055045874 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CNCc2ccccc2Br)CC1,"[0.21843654466666662, 0.3739333333333333, 0.1322142857142857, 0.387985555555556]",0.32673267326732675 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.6791489279272725, 0.41778333333333334, 0.7073571428571429, 0.8362877777777784]",0.5178571428571429 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)N2CCN(NCc3ccccc3)C2)CC1,"[0.5186779000848484, 0.2567666666666669, 0.20164285714285718, 0.6792300000000007]",0.3025210084033613 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CC(=CCCN1CCN(C)CC1)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.4915092368727273, 0.5836000000000001, 0.3132857142857143, 0.7911977777777783]",0.5631067961165048 -CCCC=C(C)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7773666666666673, 0.267, 0.528464444444445]",0.3490566037735849 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6882143809696968, 0.635166666666667, 0.33642857142857147, 0.8750200000000005]",0.6057692307692307 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.33332692036363637, 0.42705000000000015, 0.8832857142857142, 0.39371777777777794]",0.15833333333333333 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_33.csv b/results/thiotixene/archive_33.csv deleted file mode 100644 index b816f2d..0000000 --- a/results/thiotixene/archive_33.csv +++ /dev/null @@ -1,82 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(P)[N+](=O)[O-])cc32)CC1,"[0.7760628269030301, 0.5015333333333336, 0.6445714285714287, 0.9297688888888896]",0.5495495495495496 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(NCC(=O)N(F)c3ccccc3)C2)CC1,"[0.7035154511151515, 0.20968333333333355, 0.34671428571428575, 0.7876411111111117]",0.2890625 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN(C)CCN(C)N(Br)CCN1CCN(C)CC1,"[0.2913721454424242, 0.1256833333333337, 0.11571428571428573, 0.4528222222222229]",0.2641509433962264 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 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-Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CN1CCN(CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6457427141090908, 0.6280833333333337, 0.33642857142857147, 0.8209422222222228]",0.5769230769230769 -CCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.13672445326060612, 0.8047166666666672, 0.04628571428571429, 0.46901111111111154]",0.34951456310679613 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6882143809696968, 0.635166666666667, 0.33642857142857147, 0.8750200000000005]",0.6057692307692307 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -Cc1ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c(C=N)c1CCN1CCN(C)CC1,"[0.7791848560484851, 0.729548333333334, 0.4836428571428571, 0.9772611111111118]",0.49122807017543857 -CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.33332692036363637, 0.42705000000000015, 0.8832857142857142, 0.39371777777777794]",0.15833333333333333 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_34.csv b/results/thiotixene/archive_34.csv deleted file mode 100644 index 547c856..0000000 --- a/results/thiotixene/archive_34.csv +++ /dev/null @@ -1,82 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 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-CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6367170327148786, 0.4857333333333334, 0.6456428571428572, 0.8014255555555563]",0.5754716981132075 -CNS(=O)(=O)NS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.8246136889212123, 0.29653333333333337, 0.7289999999999999, 0.9583444444444448]",0.5086206896551724 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)Cl)cc21,"[0.4334605983757576, 0.828933333333334, 0.2901428571428572, 0.612286666666667]",0.4326923076923077 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 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0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)c1ccc(-c2ccc3ccccc3c2)c([N+](=O)[O-])c1,"[0.4576619865939394, 0.7815500000000005, 0.5751428571428571, 0.6315577777777783]",0.29411764705882354 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CN(F)C(=O)N2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.8305802651393938, 0.6791666666666671, 0.4815, 0.9136422222222227]",0.5263157894736842 -CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.33332692036363637, 0.42705000000000015, 0.8832857142857142, 0.39371777777777794]",0.15833333333333333 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_35.csv b/results/thiotixene/archive_35.csv deleted file mode 100644 index 083754d..0000000 --- a/results/thiotixene/archive_35.csv +++ /dev/null @@ -1,82 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 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0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_36.csv b/results/thiotixene/archive_36.csv deleted file mode 100644 index a0b9b37..0000000 --- a/results/thiotixene/archive_36.csv +++ /dev/null @@ -1,82 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 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-CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_37.csv b/results/thiotixene/archive_37.csv deleted file mode 100644 index fe0b010..0000000 --- a/results/thiotixene/archive_37.csv +++ /dev/null @@ -1,83 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(NCC(=O)N(F)c3ccccc3)C2)CC1,"[0.7035154511151515, 0.20968333333333355, 0.34671428571428575, 0.7876411111111117]",0.2890625 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN(C)CCN(C)N(Br)CCN1CCN(C)CC1,"[0.2913721454424242, 0.1256833333333337, 0.11571428571428573, 0.4528222222222229]",0.2641509433962264 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.38497915608457567, 0.5239333333333334, 0.6225, 0.5223477777777782]",0.4095238095238095 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CC(=CN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.38235429939393945, 0.8677366666666675, 0.06942857142857144, 0.7412222222222228]",0.42727272727272725 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.46729763311515155, 0.9398366666666677, 0.06942857142857144, 0.8466000000000007]",0.5233644859813084 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -Cc1ccc2c(c1)N(C(=O)C(=CCCN1CCN(C)CC1)C(=O)N(C)F)c1ccccc1S2,"[0.7369682587515151, 0.7551866666666672, 0.33642857142857147, 0.9933888888888889]",0.5084745762711864 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1S(=O)(=O)N[N+](=O)[O-],"[0.3574847112727272, 0.12322000000000007, 0.9049285714285716, 0.3255188888888891]",0.19298245614035087 -CC(N)(CCN)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.20465000000000014, 0.8245714285714285, 0.4824888888888893]",0.2909090909090909 -CCN1c2ccccc2Sc2ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc21,"[0.527306815690909, 0.5820666666666671, 0.7427857142857144, 0.6248888888888893]",0.36283185840707965 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6367170327148786, 0.4857333333333334, 0.6456428571428572, 0.8014255555555563]",0.5754716981132075 -CNS(=O)(=O)NS(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.8246136889212123, 0.29653333333333337, 0.7289999999999999, 0.9583444444444448]",0.5086206896551724 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCS(=O)(=O)c2ccccc2)CC1,"[0.13068045115151522, 0.20128333333333323, 0.2901428571428572, 0.3603533333333339]",0.43157894736842106 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)Cl)cc21,"[0.4334605983757576, 0.828933333333334, 0.2901428571428572, 0.612286666666667]",0.4326923076923077 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CCC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5912053416727272, 0.8511366666666674, 0.4120714285714286, 0.7769088888888891]",0.38461538461538464 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.6791489279272725, 0.41778333333333334, 0.7073571428571429, 0.8362877777777784]",0.5178571428571429 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7306860478303029, 0.7001833333333337, 0.33642857142857147, 0.9263200000000007]",0.5887850467289719 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6882143809696968, 0.635166666666667, 0.33642857142857147, 0.8750200000000005]",0.6057692307692307 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N[N+](=O)[O-])cc32)CC1,"[0.5942055942060605, 0.4036166666666667, 0.7073571428571429, 0.7281322222222227]",0.45132743362831856 -CN(Cl)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(F)cc21,"[0.44539557600000007, 0.743966666666667, 0.4120714285714286, 0.5226200000000003]",0.3333333333333333 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CCC(=N)N2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7700655901575758, 0.6963950000000003, 0.5067857142857143, 0.958094444444445]",0.5779816513761468 -CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.33332692036363637, 0.42705000000000015, 0.8832857142857142, 0.39371777777777794]",0.15833333333333333 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CC(N)(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4611774124363637, 0.12981666666666722, 0.685, 0.7104400000000006]",0.4811320754716981 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_38.csv b/results/thiotixene/archive_38.csv deleted file mode 100644 index 6335dbb..0000000 --- a/results/thiotixene/archive_38.csv +++ /dev/null @@ -1,83 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N2CCN(NCC(=O)N(F)c3ccccc3)C2)CC1,"[0.7035154511151515, 0.20968333333333355, 0.34671428571428575, 0.7876411111111117]",0.2890625 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN(C)CCN(C)N(Br)CCN1CCN(C)CC1,"[0.2913721454424242, 0.1256833333333337, 0.11571428571428573, 0.4528222222222229]",0.2641509433962264 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.38497915608457567, 0.5239333333333334, 0.6225, 0.5223477777777782]",0.4095238095238095 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 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0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CS(=O)(=O)CS(=O)(=O)c2ccccc2)CC1,"[0.3245043912727273, 0.08958333333333353, 0.534, 0.45946222222222277]",0.375 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 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a/results/thiotixene/archive_39.csv b/results/thiotixene/archive_39.csv deleted file mode 100644 index 3b2dfc3..0000000 --- a/results/thiotixene/archive_39.csv +++ /dev/null @@ -1,83 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 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-CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccccc1,"[0.16072575432727274, 0.10225000000000006, 0.534, 0.26664000000000043]",0.2524271844660194 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 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0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCc1c(Cl)ccc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)c1C,"[0.5030204024, 0.9675866666666672, 0.267, 0.631275555555556]",0.30357142857142855 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_41.csv b/results/thiotixene/archive_41.csv deleted file mode 100644 index 34fa75a..0000000 --- a/results/thiotixene/archive_41.csv +++ /dev/null @@ -1,83 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 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a/results/thiotixene/archive_42.csv b/results/thiotixene/archive_42.csv deleted file mode 100644 index 8a3db41..0000000 --- a/results/thiotixene/archive_42.csv +++ /dev/null @@ -1,83 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 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a/results/thiotixene/archive_44.csv b/results/thiotixene/archive_44.csv deleted file mode 100644 index 9f07e3f..0000000 --- a/results/thiotixene/archive_44.csv +++ /dev/null @@ -1,83 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 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a/results/thiotixene/archive_46.csv b/results/thiotixene/archive_46.csv deleted file mode 100644 index 11ca094..0000000 --- a/results/thiotixene/archive_46.csv +++ /dev/null @@ -1,83 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7456447058060608, 0.6225333333333336, 0.4352142857142858, 0.7737644444444448]",0.32786885245901637 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 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-CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_5.csv b/results/thiotixene/archive_5.csv deleted file mode 100644 index 10e1bf1..0000000 --- a/results/thiotixene/archive_5.csv +++ /dev/null @@ -1,62 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5516998867999999, 0.748183333333334, 0.7202142857142858, 0.700413333333334]",0.325 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(C)CC(F)=CCCN2CCN(N3CCN(C)CC3)CC2)CC1,"[0.6071643109939394, 0.11485000000000108, 0.16200000000000006, 0.9147222222222233]",0.2127659574468085 -CN1CCN(CCCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.41267393364848487, 0.43296666666666667, 0.3132857142857143, 0.6924200000000007]",0.5294117647058824 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(O)cn2-c1ccccc1,"[0.3608578120969696, 0.40776666666666667, 0.5686428571428572, 0.5786955555555557]",0.36036036036036034 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6884491265333331, 0.866333333333334, 0.49949999999999994, 0.9748377777777784]",0.4789915966386555 -CN1CCN(CCN(C)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5006331733333332, 0.34950000000000014, 0.33642857142857147, 0.7814533333333341]",0.5333333333333333 -CONS(=O)(=O)N1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7668638243757574, 0.03641666666666713, 0.9528571428571428, 0.7780788888888892]",0.336 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -Cc1ccc2c(c1)N(C(=O)CCCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7753200000000007, 0.1913571428571429, 0.8006777777777782]",0.4818181818181818 -CN(c1ccccc1)S(=O)(=O)CCC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.7396260991151514, 0.8467333333333339, 0.7202142857142858, 0.9339577777777784]",0.2867647058823529 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -CN1CCN(CCNc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8032617578181818, 0.7656666666666672, 0.39921428571428574, 0.9458500000000005]",0.47368421052631576 -CN1CCN(CCNN2CCN(CCNCc3ccccc3)CC2)CC1,"[0.4100004398545454, 0.10763333333333414, 0.26442857142857146, 0.756682222222223]",0.2755905511811024 -CN(C)S(=O)(=O)N(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4758804895393938, 0.51835, 0.7659285714285715, 0.5781411111111112]",0.34210526315789475 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN(O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5337944260484848, 0.5918500000000001, 0.5452142857142857, 0.7581100000000006]",0.46017699115044247 -CN1CCN(CCc2cn(CCCCC(N)=O)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,"[0.7643665927272728, 0.19955000000000037, 0.7782142857142856, 0.997413333333334]",0.41935483870967744 -CN1CCN(CCN(C=N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4095818091151514, 0.36416166666666666, 0.4836428571428572, 0.6728944444444451]",0.5145631067961165 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(CC(F)=CCF)S(=O)(=O)c1ccc2ccccc2c1,"[0.2608459277575758, 0.6305333333333336, 0.267, 0.4325533333333338]",0.3119266055045872 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)C)CC1,"[0.16406568534545451, 0.13770000000000004, 0.31328571428571433, 0.33724222222222267]",0.3854166666666667 -CCN(Cl)S(=O)(=O)Cc1ccccc1,"[0.024326446375757562, 0.41534999999999994, 0.267, 0.1922088888888893]",0.20588235294117646 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(C(=O)CC1CCN(C)CC1)c1ccccc1S2,"[0.3853361648121212, 0.8927033333333342, 0.16821428571428573, 0.7080888888888893]",0.37719298245614036 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.5246704895878785, 0.6436000000000003, 0.49949999999999994, 0.7706822222222229]",0.4732142857142857 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN1CCC(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.47918291676363634, 0.8260000000000006, 0.47635714285714287, 0.7293933333333341]",0.36134453781512604 -CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)c(=O)c(O)cn2CCC(N)=O,"[0.5336501263878788, 0.31793333333333323, 0.8764285714285716, 0.7301666666666672]",0.3064516129032258 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(=O)CN1CCN(C)CC1,"[0.7216205947878791, 0.3179333333333333, 0.673, 0.8728466666666673]",0.4661016949152542 -CN1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)CC1,"[0.3524105283999998, 0.19275000000000056, 0.11571428571428573, 0.6575444444444453]",0.24390243902439024 -Cc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2,"[0.3883520707757575, 0.6452866666666671, 0.1913571428571429, 0.6980777777777782]",0.4672897196261682 -CC(=CCCN1CCN(C)CC1)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5339809037333334, 0.5906833333333336, 0.3132857142857143, 0.845275555555556]",0.5471698113207547 -CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.1760699550424244, 0.9040700000000005, 0.1450714285714286, 0.48664444444444493]",0.3148148148148148 -CN1CCN(CCN(C)CC(F)=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6339853801575757, 0.4917333333333335, 0.33642857142857147, 0.8835755555555563]",0.5089285714285714 -COCN1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5700239782909091, 0.23776666666666682, 0.6230714285714285, 0.6982066666666673]",0.40350877192982454 -CN1CCN(CCc2cn(CCC(N)=O)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,"[0.6794232590060605, 0.0695166666666673, 0.7782142857142856, 0.8948133333333342]",0.4406779661016949 -NC(=O)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.46092285366060604, 0.2113333333333333, 0.7857857142857142, 0.609135555555556]",0.3389830508474576 -CN1CCN(CC(=O)Nc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8456231655636364, 0.6867666666666671, 0.5211428571428571, 0.947405555555556]",0.42857142857142855 -NC(=O)S(=O)(=O)N1CCN(CCc2ccccc2)CC1,"[0.21852943172121228, 0.1258666666666669, 0.5979285714285714, 0.4073577777777781]",0.3177570093457944 -CN1CCN(CCNCc2ccccc2)CC1,"[0.024815750715151463, 0.2539333333333333, 0.1322142857142857, 0.35650777777777826]",0.35 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCC=C(F)CN(C)CCCCN2CCN(C)CC2)CC1,"[0.43735386212121213, 0.3227833333333338, 0.11571428571428573, 0.7601444444444454]",0.23255813953488372 -CN(F)C(=O)Oc1ccc(S(=O)(=O)N(C)O)cc1,"[0.16071900203636375, 0.2519, 0.6225, 0.20080333333333364]",0.21100917431192662 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -Cc1ccc2c(c1)N(C(=O)S(=O)(=O)N(C)S(=O)(=O)N1CCN(CO)CC1)c1ccccc1S2,"[0.8699569620848485, 0.38192000000000004, 0.8467142857142858, 0.9457044444444448]",0.408 -NC(=O)CN1C(=O)C(=O)c2cc(CCc3ccccc3)ccc21,"[0.25186694658181824, 0.3310666666666667, 0.5747857142857142, 0.5129988888888893]",0.22950819672131148 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.18508363238787887, 0.8512500000000006, 0.33128571428571424, 0.4550933333333338]",0.30275229357798167 diff --git a/results/thiotixene/archive_50.csv b/results/thiotixene/archive_50.csv deleted file mode 100644 index 3a318fc..0000000 --- a/results/thiotixene/archive_50.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7881163726666669, 0.629616666666667, 0.4352142857142858, 0.8278422222222226]",0.33064516129032256 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.7734316826787881, 0.27475000000000055, 0.25028571428571433, 0.9682777777777783]",0.3153846153846154 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.4334088226787878, 0.4158833333333334, 0.8287142857142857, 0.5112377777777779]",0.336283185840708 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc21,"[0.4668668121939394, 0.6685833333333338, 0.5982857142857143, 0.6249688888888896]",0.41284403669724773 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCCN1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.3884623298909091, 0.8244500000000007, 0.06942857142857144, 0.7453111111111119]",0.4766355140186916 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.46729763311515155, 0.9398366666666677, 0.06942857142857144, 0.8466000000000007]",0.5233644859813084 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.773157714690909, 0.7652000000000005, 0.33642857142857147, 0.9776200000000006]",0.5727272727272728 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CN([N+](=O)[O-])S(=O)(=O)c1ccc2c(c1)N(CCCN)c1ccccc1S2,"[0.512354385018182, 0.49171666666666675, 0.784142857142857, 0.6625288888888892]",0.3893805309734513 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.7155523359391209, 0.636366666666667, 0.6456428571428572, 0.9002033333333339]",0.5871559633027523 -CN(CS(=O)(=O)N(PO)[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7876108802606061, 0.33410000000000006, 0.9866428571428572, 0.6638977777777778]",0.232 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)Cl)cc21,"[0.4334605983757576, 0.828933333333334, 0.2901428571428572, 0.612286666666667]",0.4326923076923077 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C(=O)NCl)cc21,"[0.5637812458060606, 0.7805333333333339, 0.498, 0.7070833333333338]",0.4017857142857143 -CN(C)C=CN(C)N1CCN(CCC(=O)N2c3ccccc3Sc3ccc(F)cc32)CC1,"[0.697622756969697, 0.7237166666666672, 0.23764285714285716, 0.9703444444444452]",0.43089430894308944 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7306860478303029, 0.7001833333333337, 0.33642857142857147, 0.9263200000000007]",0.5887850467289719 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6882143809696968, 0.635166666666667, 0.33642857142857147, 0.8750200000000005]",0.6057692307692307 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.47918291676363634, 0.883233333333334, 0.6390714285714285, 0.7496644444444451]",0.288 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_51.csv b/results/thiotixene/archive_51.csv deleted file mode 100644 index 1239901..0000000 --- a/results/thiotixene/archive_51.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7881163726666669, 0.629616666666667, 0.4352142857142858, 0.8278422222222226]",0.33064516129032256 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -O=C(N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21)S(=O)(=O)N1CCCC1,"[0.5455918563030302, 0.7071833333333339, 0.7202142857142857, 0.6769244444444449]",0.3416666666666667 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.7734316826787881, 0.27475000000000055, 0.25028571428571433, 0.9682777777777783]",0.3153846153846154 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc21,"[0.4668668121939394, 0.6685833333333338, 0.5982857142857143, 0.6249688888888896]",0.41284403669724773 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCCN1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.3884623298909091, 0.8244500000000007, 0.06942857142857144, 0.7453111111111119]",0.4766355140186916 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.46729763311515155, 0.9398366666666677, 0.06942857142857144, 0.8466000000000007]",0.5233644859813084 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.773157714690909, 0.7652000000000005, 0.33642857142857147, 0.9776200000000006]",0.5727272727272728 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CN([N+](=O)[O-])S(=O)(=O)c1ccc2c(c1)N(CCCN)c1ccccc1S2,"[0.512354385018182, 0.49171666666666675, 0.784142857142857, 0.6625288888888892]",0.3893805309734513 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.7155523359391209, 0.636366666666667, 0.6456428571428572, 0.9002033333333339]",0.5871559633027523 -CN(CS(=O)(=O)N(PO)[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7876108802606061, 0.33410000000000006, 0.9866428571428572, 0.6638977777777778]",0.232 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)Cl)cc21,"[0.4334605983757576, 0.828933333333334, 0.2901428571428572, 0.612286666666667]",0.4326923076923077 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C(=O)NCl)cc21,"[0.5637812458060606, 0.7805333333333339, 0.498, 0.7070833333333338]",0.4017857142857143 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7306860478303029, 0.7001833333333337, 0.33642857142857147, 0.9263200000000007]",0.5887850467289719 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6882143809696968, 0.635166666666667, 0.33642857142857147, 0.8750200000000005]",0.6057692307692307 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.47918291676363634, 0.883233333333334, 0.6390714285714285, 0.7496644444444451]",0.288 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_52.csv b/results/thiotixene/archive_52.csv deleted file mode 100644 index ee9ac54..0000000 --- a/results/thiotixene/archive_52.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7881163726666669, 0.629616666666667, 0.4352142857142858, 0.8278422222222226]",0.33064516129032256 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5032702202057878, 0.8951500000000007, 0.5993571428571429, 0.6887700000000007]",0.38596491228070173 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.7734316826787881, 0.27475000000000055, 0.25028571428571433, 0.9682777777777783]",0.3153846153846154 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc21,"[0.4668668121939394, 0.6685833333333338, 0.5982857142857143, 0.6249688888888896]",0.41284403669724773 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCCN1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.3884623298909091, 0.8244500000000007, 0.06942857142857144, 0.7453111111111119]",0.4766355140186916 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.46729763311515155, 0.9398366666666677, 0.06942857142857144, 0.8466000000000007]",0.5233644859813084 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.773157714690909, 0.7652000000000005, 0.33642857142857147, 0.9776200000000006]",0.5727272727272728 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+]([O-])NO)cc21,"[0.5154084002666668, 0.5444166666666667, 0.7274285714285715, 0.6630666666666674]",0.4017857142857143 -CN1CCN(CCN(C)S(=O)(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7824163531393937, 0.21226666666666746, 0.6034285714285713, 0.9668177777777783]",0.47863247863247865 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.7155523359391209, 0.636366666666667, 0.6456428571428572, 0.9002033333333339]",0.5871559633027523 -CN(CS(=O)(=O)N(PO)[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7876108802606061, 0.33410000000000006, 0.9866428571428572, 0.6638977777777778]",0.232 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)Cl)cc21,"[0.4334605983757576, 0.828933333333334, 0.2901428571428572, 0.612286666666667]",0.4326923076923077 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C(=O)NCl)cc21,"[0.5637812458060606, 0.7805333333333339, 0.498, 0.7070833333333338]",0.4017857142857143 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.7127171765575755, 0.6778666666666671, 0.33642857142857147, 0.9784088888888897]",0.6476190476190476 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6882143809696968, 0.635166666666667, 0.33642857142857147, 0.8750200000000005]",0.6057692307692307 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(PO)[N+](=O)[O-])cc32)CC1,"[0.8245322651454542, 0.45331666666666665, 0.7890714285714285, 0.938922222222223]",0.5350877192982456 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.47918291676363634, 0.883233333333334, 0.6390714285714285, 0.7496644444444451]",0.288 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_53.csv b/results/thiotixene/archive_53.csv deleted file mode 100644 index 24fca66..0000000 --- a/results/thiotixene/archive_53.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7881163726666669, 0.629616666666667, 0.4352142857142858, 0.8278422222222226]",0.33064516129032256 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5032702202057878, 0.8951500000000007, 0.5993571428571429, 0.6887700000000007]",0.38596491228070173 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.7734316826787881, 0.27475000000000055, 0.25028571428571433, 0.9682777777777783]",0.3153846153846154 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc21,"[0.4668668121939394, 0.6685833333333338, 0.5982857142857143, 0.6249688888888896]",0.41284403669724773 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.645977459672727, 0.8013166666666671, 0.49949999999999994, 0.9235377777777785]",0.49137931034482757 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 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-CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.773157714690909, 0.7652000000000005, 0.33642857142857147, 0.9776200000000006]",0.5727272727272728 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+]([O-])NO)cc21,"[0.5154084002666668, 0.5444166666666667, 0.7274285714285715, 0.6630666666666674]",0.4017857142857143 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.7155523359391209, 0.636366666666667, 0.6456428571428572, 0.9002033333333339]",0.5871559633027523 -CN(CS(=O)(=O)N(PO)[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7876108802606061, 0.33410000000000006, 0.9866428571428572, 0.6638977777777778]",0.232 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCC(=N)N1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.4278418722181818, 0.8206616666666674, 0.23978571428571435, 0.7770855555555563]",0.45454545454545453 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C(=O)NCl)cc21,"[0.5637812458060606, 0.7805333333333339, 0.498, 0.7070833333333338]",0.4017857142857143 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -Cc1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.34599066303030324, 0.7241866666666672, 0.06942857142857144, 0.6965222222222228]",0.5048543689320388 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.7127171765575755, 0.6778666666666671, 0.33642857142857147, 0.9784088888888897]",0.6476190476190476 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.6882143809696968, 0.635166666666667, 0.33642857142857147, 0.8750200000000005]",0.6057692307692307 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -COC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.8064934410421514, 0.6320500000000001, 0.7115714285714286, 0.9663366666666673]",0.5752212389380531 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_54.csv b/results/thiotixene/archive_54.csv deleted file mode 100644 index ce7eca4..0000000 --- a/results/thiotixene/archive_54.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7881163726666669, 0.629616666666667, 0.4352142857142858, 0.8278422222222226]",0.33064516129032256 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5032702202057878, 0.8951500000000007, 0.5993571428571429, 0.6887700000000007]",0.38596491228070173 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.7734316826787881, 0.27475000000000055, 0.25028571428571433, 0.9682777777777783]",0.3153846153846154 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc21,"[0.4668668121939394, 0.6685833333333338, 0.5982857142857143, 0.6249688888888896]",0.41284403669724773 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)NN1c2ccccc2Sc2ccc(C)cc21,"[0.706609146060606, 0.7455700000000006, 0.39921428571428574, 0.9805500000000005]",0.5446428571428571 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCCN1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.3884623298909091, 0.8244500000000007, 0.06942857142857144, 0.7453111111111119]",0.4766355140186916 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.46729763311515155, 0.9398366666666677, 0.06942857142857144, 0.8466000000000007]",0.5233644859813084 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7670496841939393, 0.7858000000000006, 0.33642857142857147, 0.9737977777777784]",0.616822429906542 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+]([O-])NO)cc21,"[0.5154084002666668, 0.5444166666666667, 0.7274285714285715, 0.6630666666666674]",0.4017857142857143 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.7155523359391209, 0.636366666666667, 0.6456428571428572, 0.9002033333333339]",0.5871559633027523 -CN(CS(=O)(=O)N(PO)[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7876108802606061, 0.33410000000000006, 0.9866428571428572, 0.6638977777777778]",0.232 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.4154917271030303, 0.8066166666666673, 0.2901428571428572, 0.6643755555555563]",0.49019607843137253 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C(=O)NCl)cc21,"[0.5637812458060606, 0.7805333333333339, 0.498, 0.7070833333333338]",0.4017857142857143 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.2880767265212121, 0.611566666666667, 0.2901428571428572, 0.5104755555555559]",0.5052631578947369 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.7127171765575755, 0.6778666666666671, 0.33642857142857147, 0.9784088888888897]",0.6476190476190476 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6277738428363634, 0.5478333333333335, 0.33642857142857147, 0.8758088888888895]",0.6868686868686869 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -COC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.8064934410421514, 0.6320500000000001, 0.7115714285714286, 0.9663366666666673]",0.5752212389380531 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_55.csv b/results/thiotixene/archive_55.csv deleted file mode 100644 index f5e2d78..0000000 --- a/results/thiotixene/archive_55.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7881163726666669, 0.629616666666667, 0.4352142857142858, 0.8278422222222226]",0.33064516129032256 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCC=C(OC)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5517396584482119, 0.8258166666666673, 0.6652857142857143, 0.703603333333334]",0.391304347826087 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)C2)CC1,"[0.730960015818182, 0.26766666666666716, 0.25028571428571433, 0.9142000000000006]",0.3228346456692913 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4668668121939394, 0.552716666666667, 0.5982857142857143, 0.6305244444444449]",0.4666666666666667 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)NN1c2ccccc2Sc2ccc(C)cc21,"[0.706609146060606, 0.7455700000000006, 0.39921428571428574, 0.9805500000000005]",0.5446428571428571 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCCN1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.3884623298909091, 0.8244500000000007, 0.06942857142857144, 0.7453111111111119]",0.4766355140186916 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.46729763311515155, 0.9398366666666677, 0.06942857142857144, 0.8466000000000007]",0.5233644859813084 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7670496841939393, 0.7858000000000006, 0.33642857142857147, 0.9737977777777784]",0.616822429906542 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[N+]([O-])NO)cc21,"[0.5154084002666668, 0.5444166666666667, 0.7274285714285715, 0.6630666666666674]",0.4017857142857143 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.7155523359391209, 0.636366666666667, 0.6456428571428572, 0.9002033333333339]",0.5871559633027523 -CN(CS(=O)(=O)N(PO)[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7876108802606061, 0.33410000000000006, 0.9866428571428572, 0.6638977777777778]",0.232 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.37302006024242423, 0.7416000000000005, 0.2901428571428572, 0.613075555555556]",0.5050505050505051 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C(=O)NCl)cc21,"[0.5637812458060606, 0.7805333333333339, 0.498, 0.7070833333333338]",0.4017857142857143 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.2880767265212121, 0.611566666666667, 0.2901428571428572, 0.5104755555555559]",0.5052631578947369 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.7127171765575755, 0.6778666666666671, 0.33642857142857147, 0.9784088888888897]",0.6476190476190476 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6277738428363634, 0.5478333333333335, 0.33642857142857147, 0.8758088888888895]",0.6868686868686869 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -COC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.8064934410421514, 0.6320500000000001, 0.7115714285714286, 0.9663366666666673]",0.5752212389380531 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_56.csv b/results/thiotixene/archive_56.csv deleted file mode 100644 index 587f44a..0000000 --- a/results/thiotixene/archive_56.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(C(=O)N(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7881163726666669, 0.629616666666667, 0.4352142857142858, 0.8278422222222226]",0.33064516129032256 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCC=C(C)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5032702202057878, 0.8951500000000007, 0.5993571428571429, 0.6887700000000007]",0.4017857142857143 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)C2)CC1,"[0.730960015818182, 0.26766666666666716, 0.25028571428571433, 0.9142000000000006]",0.3228346456692913 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4668668121939394, 0.552716666666667, 0.5982857142857143, 0.6305244444444449]",0.4666666666666667 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)NN1c2ccccc2Sc2ccc(C)cc21,"[0.706609146060606, 0.7455700000000006, 0.39921428571428574, 0.9805500000000005]",0.5446428571428571 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCCN1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.3884623298909091, 0.8244500000000007, 0.06942857142857144, 0.7453111111111119]",0.4766355140186916 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(C)cc21,"[0.46729763311515155, 0.9398366666666677, 0.06942857142857144, 0.8466000000000007]",0.5233644859813084 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7670496841939393, 0.7858000000000006, 0.33642857142857147, 0.9737977777777784]",0.616822429906542 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CCNC(=O)[N+](=O)[O-])c1ccccc1S2,"[0.5971874596242424, 0.5043166666666669, 0.8061428571428573, 0.7253211111111113]",0.4336283185840708 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.7155523359391209, 0.636366666666667, 0.6456428571428572, 0.9002033333333339]",0.5871559633027523 -CN(CS(=O)(=O)N(PO)[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7876108802606061, 0.33410000000000006, 0.9866428571428572, 0.6638977777777778]",0.232 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.37302006024242423, 0.7416000000000005, 0.2901428571428572, 0.613075555555556]",0.5050505050505051 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CCCC=CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.1942837874181819, 0.7123500000000006, 0.267, 0.47716444444444495]",0.34285714285714286 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C(=O)NCl)cc21,"[0.5637812458060606, 0.7805333333333339, 0.498, 0.7070833333333338]",0.4017857142857143 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.2880767265212121, 0.611566666666667, 0.2901428571428572, 0.5104755555555559]",0.5052631578947369 -CN1CCN(CCCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.7127171765575755, 0.6778666666666671, 0.33642857142857147, 0.9784088888888897]",0.6476190476190476 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6277738428363634, 0.5478333333333335, 0.33642857142857147, 0.8758088888888895]",0.6868686868686869 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -COC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.8064934410421514, 0.6320500000000001, 0.7115714285714286, 0.9663366666666673]",0.5752212389380531 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_57.csv b/results/thiotixene/archive_57.csv deleted file mode 100644 index 402d5e3..0000000 --- a/results/thiotixene/archive_57.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7457549649212123, 0.7085166666666671, 0.3132857142857143, 0.8262866666666672]",0.3360655737704918 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCC=C(C)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5032702202057878, 0.8951500000000007, 0.5993571428571429, 0.6887700000000007]",0.4017857142857143 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)C2)CC1,"[0.730960015818182, 0.26766666666666716, 0.25028571428571433, 0.9142000000000006]",0.3228346456692913 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.44903757001212125, 0.5185833333333334, 0.3132857142857143, 0.7398977777777785]",0.5588235294117647 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4668668121939394, 0.552716666666667, 0.5982857142857143, 0.6305244444444449]",0.4666666666666667 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)NN1c2ccccc2Sc2ccc(C)cc21,"[0.706609146060606, 0.7455700000000006, 0.39921428571428574, 0.9805500000000005]",0.5446428571428571 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCCN1c2ccccc2Sc2ccc(CN3CCN(C)CC3)cc21,"[0.3884623298909091, 0.8244500000000007, 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-CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CCNC(=O)[N+](=O)[O-])c1ccccc1S2,"[0.5971874596242424, 0.5043166666666669, 0.8061428571428573, 0.7253211111111113]",0.4336283185840708 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCN(F)C(=O)S(=O)(=O)N([O-])O)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8271048657209392, 0.42468333333333347, 0.9882857142857144, 0.6731788888888889]",0.23255813953488372 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN1CCN(CCC=C(N)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4945251428363635, 0.3996500000000001, 0.4991428571428571, 0.7746800000000007]",0.5480769230769231 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN(CN1CCN(CC[N+](=O)[O-])CC1)N=Cc1ccccc1,"[0.24298537871515163, 0.21735000000000018, 0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 -CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.37302006024242423, 0.7416000000000005, 0.2901428571428572, 0.613075555555556]",0.5050505050505051 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CNc1cc(S(=O)(=O)N(C)C)ccc1Sc1ccccc1,"[0.2941847570181818, 0.604966666666667, 0.3529285714285715, 0.5269611111111114]",0.3619047619047619 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN(Cl)S(=O)(=O)c1ccc2c(c1)N(C=CCCN)c1ccccc1S2,"[0.5153118075636363, 0.7376833333333338, 0.476, 0.6973244444444446]",0.4090909090909091 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(CCN)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.46388494677575765, 0.45196666666666657, 0.7837857142857142, 0.6617622222222227]",0.3391304347826087 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.2880767265212121, 0.611566666666667, 0.2901428571428572, 0.5104755555555559]",0.5052631578947369 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.7066091460606059, 0.6984666666666671, 0.33642857142857147, 0.9745866666666675]",0.696078431372549 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6277738428363634, 0.5478333333333335, 0.33642857142857147, 0.8758088888888895]",0.6868686868686869 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 0.7013833333333337, 0.6456428571428572, 0.9515033333333338]",0.5909090909090909 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -COC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.8064934410421514, 0.6320500000000001, 0.7115714285714286, 0.9663366666666673]",0.5752212389380531 -CN(C(=O)OCl)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.31191624930909084, 0.44318333333333343, 0.7629999999999999, 0.2821022222222224]",0.18584070796460178 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_58.csv b/results/thiotixene/archive_58.csv deleted file mode 100644 index b691926..0000000 --- a/results/thiotixene/archive_58.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 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-CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.2033315053090908, 0.31591166666666665, 0.7091428571428572, 0.44841777777777797]",0.3113207547169811 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CCNC(=O)[N+](=O)[O-])c1ccccc1S2,"[0.5971874596242424, 0.5043166666666669, 0.8061428571428573, 0.7253211111111113]",0.4336283185840708 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 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0.46585714285714286, 0.5171155555555561]",0.2982456140350877 -CN1CCN(CCNN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2641272636606059, 0.09318333333333366, 0.39921428571428574, 0.48145000000000066]",0.45454545454545453 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.39423958304242424, 0.7532000000000004, 0.6390714285714285, 0.647064444444445]",0.3025210084033613 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-CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])OC(N)=O)cc32)CC1,"[0.7670376801451815, 0.4225833333333333, 0.8748571428571428, 0.900113333333334]",0.5350877192982456 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.2880767265212121, 0.611566666666667, 0.2901428571428572, 0.5104755555555559]",0.5052631578947369 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 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-O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 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-CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_59.csv b/results/thiotixene/archive_59.csv deleted file mode 100644 index 7ec2ef7..0000000 --- a/results/thiotixene/archive_59.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)[O-])cc32)CC1,"[0.7216205947878785, 0.4748166666666667, 0.6445714285714287, 0.8877022222222231]",0.5779816513761468 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCC=C(C)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5032702202057878, 0.8951500000000007, 0.5993571428571429, 0.6887700000000007]",0.4017857142857143 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 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-CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.3034087370545456, 0.698866666666667, 0.5167857142857143, 0.6221533333333338]",0.30434782608695654 -CCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.36389612378181835, 0.7905333333333339, 0.267, 0.6138866666666672]",0.6741573033707865 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CNc1cc(S(=O)(=O)N(C)C)ccc1Sc1ccccc1,"[0.2941847570181818, 0.604966666666667, 0.3529285714285715, 0.5269611111111114]",0.3619047619047619 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN(Cl)S(=O)(=O)c1ccc2c(c1)N(C=CCCN)c1ccccc1S2,"[0.5153118075636363, 0.7376833333333338, 0.476, 0.6973244444444446]",0.4090909090909091 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(N)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4698827181575756, 0.4267, 0.7841428571428571, 0.6112288888888892]",0.4 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(NC(=N)N)CC1)c1ccccc1S2,"[0.7581285308121216, 0.34254500000000015, 0.7785714285714287, 0.977206666666667]",0.5486725663716814 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.3214244569212123, 0.7255166666666671, 0.267, 0.5625866666666671]",0.6404494382022472 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)CN)cc32)CC1,"[0.706609146060606, 0.5428500000000002, 0.4991428571428572, 0.9627022222222229]",0.8602150537634409 -CN1CCN(N2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.5517736989936664, 0.47156666666666675, 0.6456428571428572, 0.6932700000000006]",0.5046728971962616 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.758024002799727, 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-CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -COC(=CCCN1CCN(C)CC1)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.8064934410421514, 0.6320500000000001, 0.7115714285714286, 0.9663366666666673]",0.5752212389380531 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_6.csv b/results/thiotixene/archive_6.csv deleted file mode 100644 index 593e8f3..0000000 --- a/results/thiotixene/archive_6.csv +++ /dev/null @@ -1,63 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5516998867999999, 0.748183333333334, 0.7202142857142858, 0.700413333333334]",0.325 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(C)CC(F)=CCCN2CCN(N3CCN(C)CC3)CC2)CC1,"[0.6071643109939394, 0.11485000000000108, 0.16200000000000006, 0.9147222222222233]",0.2127659574468085 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(O)cn2-c1ccccc1,"[0.3608578120969696, 0.40776666666666667, 0.5686428571428572, 0.5786955555555557]",0.36036036036036034 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6884491265333331, 0.866333333333334, 0.49949999999999994, 0.9748377777777784]",0.4789915966386555 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CONS(=O)(=O)N1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7668638243757574, 0.03641666666666713, 0.9528571428571428, 0.7780788888888892]",0.336 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -Cc1ccc2c(c1)N(C(=O)CCCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7753200000000007, 0.1913571428571429, 0.8006777777777782]",0.4818181818181818 -CN(c1ccccc1)S(=O)(=O)CCC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.7396260991151514, 0.8467333333333339, 0.7202142857142858, 0.9339577777777784]",0.2867647058823529 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -CN1CCN(CCNc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8032617578181818, 0.7656666666666672, 0.39921428571428574, 0.9458500000000005]",0.47368421052631576 -CN1CCN(CCNN2CCN(CCNCc3ccccc3)CC2)CC1,"[0.4100004398545454, 0.10763333333333414, 0.26442857142857146, 0.756682222222223]",0.2755905511811024 -CN(C)S(=O)(=O)N(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4758804895393938, 0.51835, 0.7659285714285715, 0.5781411111111112]",0.34210526315789475 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN(O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5337944260484848, 0.5918500000000001, 0.5452142857142857, 0.7581100000000006]",0.46017699115044247 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)CCC(N)=O)CC1,"[0.8247777608848486, 0.10498333333333387, 0.8880714285714285, 0.9682000000000008]",0.4426229508196721 -CN1CCN(CCN(C=N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4095818091151514, 0.36416166666666666, 0.4836428571428572, 0.6728944444444451]",0.5145631067961165 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(CC(F)=CCF)S(=O)(=O)c1ccc2ccccc2c1,"[0.2608459277575758, 0.6305333333333336, 0.267, 0.4325533333333338]",0.3119266055045872 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)C)CC1,"[0.16406568534545451, 0.13770000000000004, 0.31328571428571433, 0.33724222222222267]",0.3854166666666667 -CCN(Cl)S(=O)(=O)Cc1ccccc1,"[0.024326446375757562, 0.41534999999999994, 0.267, 0.1922088888888893]",0.20588235294117646 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(C(=O)CC1CCN(C)CC1)c1ccccc1S2,"[0.3853361648121212, 0.8927033333333342, 0.16821428571428573, 0.7080888888888893]",0.37719298245614036 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.5246704895878785, 0.6436000000000003, 0.49949999999999994, 0.7706822222222229]",0.4732142857142857 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN1CCC(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.47918291676363634, 0.8260000000000006, 0.47635714285714287, 0.7293933333333341]",0.36134453781512604 -CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)c(=O)c(O)cn2CCNO,"[0.4972864900242424, 0.33516666666666656, 0.7990714285714287, 0.6854755555555561]",0.3114754098360656 -CC1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)C1,"[0.3069229555757576, 0.3751500000000001, 0.09257142857142858, 0.6162555555555562]",0.25 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(=O)CN1CCN(C)CC1,"[0.7216205947878791, 0.3179333333333333, 0.673, 0.8728466666666673]",0.4661016949152542 -CN1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)CC1,"[0.3524105283999998, 0.19275000000000056, 0.11571428571428573, 0.6575444444444453]",0.24390243902439024 -Cc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2,"[0.3883520707757575, 0.6452866666666671, 0.1913571428571429, 0.6980777777777782]",0.4672897196261682 -CC(=CCCN1CCN(C)CC1)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5339809037333334, 0.5906833333333336, 0.3132857142857143, 0.845275555555556]",0.5471698113207547 -CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.1760699550424244, 0.9040700000000005, 0.1450714285714286, 0.48664444444444493]",0.3148148148148148 -CN1CCN(CCN(C)CC(F)=CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6339853801575757, 0.4917333333333335, 0.33642857142857147, 0.8835755555555563]",0.5089285714285714 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCF)CC1,"[0.576071443648485, 0.2987, 0.5571428571428572, 0.6867177777777785]",0.42857142857142855 -CN1CCN(CCc2cn(CCC(N)=O)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,"[0.6794232590060605, 0.0695166666666673, 0.7782142857142856, 0.8948133333333342]",0.4406779661016949 -NC(=O)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.46092285366060604, 0.2113333333333333, 0.7857857142857142, 0.609135555555556]",0.3389830508474576 -CN1CCN(CC(=O)Nc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8456231655636364, 0.6867666666666671, 0.5211428571428571, 0.947405555555556]",0.42857142857142855 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)[N+](=O)[O-])CC1,"[0.25791243729696967, 0.06468333333333343, 0.6214285714285714, 0.3491355555555559]",0.3269230769230769 -CN1CCN(CCNCc2ccccc2)CC1,"[0.024815750715151463, 0.2539333333333333, 0.1322142857142857, 0.35650777777777826]",0.35 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCC=C(F)CN(C)CCCCN2CCN(C)CC2)CC1,"[0.43735386212121213, 0.3227833333333338, 0.11571428571428573, 0.7601444444444454]",0.23255813953488372 -CN(F)C(=O)Oc1ccc(S(=O)(=O)N(C)O)cc1,"[0.16071900203636375, 0.2519, 0.6225, 0.20080333333333364]",0.21100917431192662 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -Cc1ccc2c(c1)N(C(=O)S(=O)(=O)N(C)S(=O)(=O)N1CCN(CO)CC1)c1ccccc1S2,"[0.8699569620848485, 0.38192000000000004, 0.8467142857142858, 0.9457044444444448]",0.408 -NC(=O)CN1C(=O)C(=O)c2cc(CCc3ccccc3)ccc21,"[0.25186694658181824, 0.3310666666666667, 0.5747857142857142, 0.5129988888888893]",0.22950819672131148 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_60.csv b/results/thiotixene/archive_60.csv deleted file mode 100644 index 808ac98..0000000 --- a/results/thiotixene/archive_60.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)CN)cc32)CC1,"[0.7096250520242425, 0.41683333333333333, 0.685, 0.9434066666666673]",0.8210526315789474 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCCC=C(C)N1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.5032702202057878, 0.8951500000000007, 0.5993571428571429, 0.6887700000000007]",0.4017857142857143 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)C2)CC1,"[0.730960015818182, 0.26766666666666716, 0.25028571428571433, 0.9142000000000006]",0.3228346456692913 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.45774287573333333, 0.6016500000000004, 0.5751428571428571, 0.6313355555555559]",0.6210526315789474 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4668668121939394, 0.552716666666667, 0.5982857142857143, 0.6305244444444449]",0.4666666666666667 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CN(C)S(=O)(=O)c1ccc2c(c1)N(C=CCCN1CCCCC1)c1ccccc1S2,"[0.6611215732363638, 0.9048833333333341, 0.31328571428571433, 0.9340755555555562]",0.5545454545454546 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -CCc1ccc2c(c1)C(=CCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8154500000000007, 0.04628571428571429, 0.7489000000000005]",0.6458333333333334 -CCc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.42181006029090895, 0.8804666666666674, 0.04628571428571429, 0.8002000000000005]",0.7311827956989247 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-O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CC(=CCCN)C(=O)N1c2ccccc2Sc2ccc(N)cc21,"[0.3034087370545456, 0.698866666666667, 0.5167857142857143, 0.6221533333333338]",0.30434782608695654 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -CNc1cc(S(=O)(=O)N(C)C)ccc1Sc1ccccc1,"[0.2941847570181818, 0.604966666666667, 0.3529285714285715, 0.5269611111111114]",0.3619047619047619 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-CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_61.csv b/results/thiotixene/archive_61.csv deleted file mode 100644 index c9d73e8..0000000 --- a/results/thiotixene/archive_61.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)CN)cc32)CC1,"[0.7096250520242425, 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0.3529285714285715, 0.5269611111111114]",0.3619047619047619 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN(Cl)S(=O)(=O)c1ccc2c(c1)N(C=CCCN)c1ccccc1S2,"[0.5153118075636363, 0.7376833333333338, 0.476, 0.6973244444444446]",0.4090909090909091 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(N)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4698827181575756, 0.4267, 0.7841428571428571, 0.6112288888888892]",0.4 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(NC(=N)N)CC1)c1ccccc1S2,"[0.7581285308121216, 0.34254500000000015, 0.7785714285714287, 0.977206666666667]",0.5486725663716814 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)CN)cc32)CC1,"[0.706609146060606, 0.5428500000000002, 0.4991428571428572, 0.9627022222222229]",0.8602150537634409 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.4517791448969697, 0.4622950000000001, 0.7091428571428572, 0.6667622222222224]",0.5714285714285714 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 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-CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_62.csv b/results/thiotixene/archive_62.csv deleted file mode 100644 index 8b38f55..0000000 --- a/results/thiotixene/archive_62.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C(=N)N)CC1)c1ccccc1S2,"[0.7459886883878791, 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0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.4517791448969697, 0.4622950000000001, 0.7091428571428572, 0.6667622222222224]",0.5714285714285714 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 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-CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCCC=C(F)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2488006910181818, 0.7618833333333339, 0.267, 0.4777311111111116]",0.3364485981308411 diff --git a/results/thiotixene/archive_63.csv b/results/thiotixene/archive_63.csv deleted file mode 100644 index a38120a..0000000 --- a/results/thiotixene/archive_63.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C(=N)N)CC1)c1ccccc1S2,"[0.7459886883878791, 0.539061666666667, 0.6695, 0.9944766666666668]",0.8229166666666666 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN(F)S(=O)(=O)C(=O)N(F)c1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.6546256635030304, 0.7194333333333338, 0.7202142857142858, 0.6969022222222222]",0.4260869565217391 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(N)N)cc21,"[0.294108538448485, 0.3595333333333334, 0.6618571428571428, 0.4718844444444448]",0.4019607843137255 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)C2)CC1,"[0.730960015818182, 0.26766666666666716, 0.25028571428571433, 0.9142000000000006]",0.3228346456692913 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.36691202974545467, 0.5486500000000003, 0.4528571428571429, 0.6001466666666672]",0.6555555555555556 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC[O-])cc32)CC1,"[0.7702002921454544, 0.06416666666666708, 0.6857142857142857, 0.897513333333334]",0.5575221238938053 -CN(C)S(=O)(=O)c1ccc2c(c1)N(C=CCCN1CCCCC1)c1ccccc1S2,"[0.6611215732363638, 0.9048833333333341, 0.31328571428571433, 0.9340755555555562]",0.5545454545454546 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CCc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.42181006029090895, 0.8804666666666674, 0.04628571428571429, 0.8002000000000005]",0.7311827956989247 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7670496841939393, 0.7858000000000006, 0.33642857142857147, 0.9737977777777784]",0.616822429906542 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(C=N)C(=N)N)c1ccccc1S2,"[0.5336303540848488, 0.5155400000000001, 0.8167142857142856, 0.749951111111111]",0.5436893203883495 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCN(F)CS(=O)(=O)N([O-])O)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7847434579754848, 0.3976000000000002, 0.8663571428571428, 0.6673011111111113]",0.23622047244094488 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.2665976112848484, 0.558766666666667, 0.267, 0.3613422222222226]",0.336734693877551 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C(C)n1c2ccccc2c2ccc(S(=O)(=O)N([O-])O)cc21,"[0.40638515656942426, 0.8055166666666672, 0.6114285714285715, 0.6497477777777783]",0.3275862068965517 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -Cc1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.16999596509090914, 0.6386483333333334, 0.44214285714285717, 0.48747555555555583]",0.3786407766990291 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN(F)S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5122597793333334, 0.7091166666666672, 0.5751428571428571, 0.6291244444444446]",0.57 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(N)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4698827181575756, 0.4267, 0.7841428571428571, 0.6112288888888892]",0.4 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.7490045943515152, 0.39147833333333343, 0.7554285714285714, 0.9780177777777779]",0.6826923076923077 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCc1ccc2c(c1)N(N(C)C)c1ccccc1S2,"[0.179196120121212, 0.869733333333334, 0.04628571428571429, 0.5203111111111116]",0.3523809523809524 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.4517791448969697, 0.4622950000000001, 0.7091428571428572, 0.6667622222222224]",0.5714285714285714 -CCCC=CN1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4607985533451817, 0.8301333333333338, 0.5993571428571429, 0.6374700000000004]",0.3963963963963964 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5275863519757578, 0.03350000000000042, 0.8289285714285715, 0.6476188888888894]",0.4017857142857143 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCS(=O)(=O)N([O-])O)c1ccccc1S2,"[0.6970941603269999, 0.5403500000000002, 0.8432142857142858, 0.7817233333333334]",0.6078431372549019 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -Cc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.1759596959272728, 0.7780033333333337, 0.30814285714285716, 0.45204888888888917]",0.43434343434343436 diff --git a/results/thiotixene/archive_64.csv b/results/thiotixene/archive_64.csv deleted file mode 100644 index 43bf5ec..0000000 --- a/results/thiotixene/archive_64.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C(=N)N)CC1)c1ccccc1S2,"[0.7459886883878791, 0.539061666666667, 0.6695, 0.9944766666666668]",0.8229166666666666 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN(F)S(=O)(=O)C(=O)N(F)c1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.6546256635030304, 0.7194333333333338, 0.7202142857142858, 0.6969022222222222]",0.4260869565217391 -CN(C)S(=O)(=O)c1ccc2c(c1)C(N(N)N)c1ccccc1S2,"[0.37905187216969694, 0.3400500000000002, 0.6618571428571428, 0.5548511111111115]",0.4368932038834951 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)C2)CC1,"[0.730960015818182, 0.26766666666666716, 0.25028571428571433, 0.9142000000000006]",0.3228346456692913 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.36691202974545467, 0.5486500000000003, 0.4528571428571429, 0.6001466666666672]",0.6555555555555556 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC[O-])cc32)CC1,"[0.7702002921454544, 0.06416666666666708, 0.6857142857142857, 0.897513333333334]",0.5575221238938053 -CN(C)S(=O)(=O)c1ccc2c(c1)N(C=CCCN1CCCCC1)c1ccccc1S2,"[0.6611215732363638, 0.9048833333333341, 0.31328571428571433, 0.9340755555555562]",0.5545454545454546 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CCc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.42181006029090895, 0.8804666666666674, 0.04628571428571429, 0.8002000000000005]",0.7311827956989247 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7670496841939393, 0.7858000000000006, 0.33642857142857147, 0.9737977777777784]",0.616822429906542 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(C=N)C(=N)N)c1ccccc1S2,"[0.5336303540848488, 0.5155400000000001, 0.8167142857142856, 0.749951111111111]",0.5436893203883495 -CN1CCN(CCN(C)S(=O)CN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7339469148969695, 0.2679166666666672, 0.4815, 0.9581800000000006]",0.48695652173913045 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCN(F)CS(=O)(=O)N([O-])O)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7847434579754848, 0.3976000000000002, 0.8663571428571428, 0.6673011111111113]",0.23622047244094488 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CN(N)S(=O)(=O)c1ccc2c(c1)N(F)c1ccccc1S2,"[0.3031378692242425, 0.5280000000000001, 0.476, 0.4376688888888893]",0.4019607843137255 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C(C)n1c2ccccc2c2ccc(S(=O)(=O)N([O-])O)cc21,"[0.40638515656942426, 0.8055166666666672, 0.6114285714285715, 0.6497477777777783]",0.3275862068965517 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CC(=CCCN1CCN(C)CC1)N(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.4945251428363635, 0.45758333333333345, 0.4991428571428571, 0.7719022222222226]",0.5333333333333333 -Cc1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.16999596509090914, 0.6386483333333334, 0.44214285714285717, 0.48747555555555583]",0.3786407766990291 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN(F)S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5122597793333334, 0.7091166666666672, 0.5751428571428571, 0.6291244444444446]",0.57 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(N)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4698827181575756, 0.4267, 0.7841428571428571, 0.6112288888888892]",0.4 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.7490045943515152, 0.39147833333333343, 0.7554285714285714, 0.9780177777777779]",0.6826923076923077 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CN1CCC(C)C1)c1ccccc1S2,"[0.24890748688484854, 0.9484366666666673, 0.023142857142857146, 0.6019666666666672]",0.4326923076923077 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.4517791448969697, 0.4622950000000001, 0.7091428571428572, 0.6667622222222224]",0.5714285714285714 -O=[N+]([O-])CCC=C1c2ccccc2Sc2ccc(S(=O)(=O)CF)cc21,"[0.4667722065090907, 0.7417333333333338, 0.552, 0.5969466666666672]",0.5048543689320388 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -Cc1ccc(S(=O)(=O)N(C)NOCCN2CCN(C)CC2)cc1[N+](=O)[O-],"[0.49138678757575754, 0.11788666666666696, 0.7732857142857145, 0.6200766666666673]",0.40540540540540543 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CC(=N)C=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.674211666666667, 0.7702857142857144, 0.9527555555555561]",0.6509433962264151 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_65.csv b/results/thiotixene/archive_65.csv deleted file mode 100644 index 681e5da..0000000 --- a/results/thiotixene/archive_65.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C(=N)N)CC1)c1ccccc1S2,"[0.7459886883878791, 0.539061666666667, 0.6695, 0.9944766666666668]",0.8229166666666666 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N2CCN(CN(C)N=Cc3ccccc3)C2)CC1,"[0.730960015818182, 0.26766666666666716, 0.25028571428571433, 0.9142000000000006]",0.3228346456692913 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.36691202974545467, 0.5486500000000003, 0.4528571428571429, 0.6001466666666672]",0.6555555555555556 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC[O-])cc32)CC1,"[0.7702002921454544, 0.06416666666666708, 0.6857142857142857, 0.897513333333334]",0.5575221238938053 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)S(=O)(=O)N(C)C)cc21,"[0.6881509704484847, 0.718316666666667, 0.534, 0.8505511111111117]",0.5922330097087378 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7670496841939393, 0.7858000000000006, 0.33642857142857147, 0.9737977777777784]",0.616822429906542 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(C=N)C(=N)N)c1ccccc1S2,"[0.5336303540848488, 0.5155400000000001, 0.8167142857142856, 0.749951111111111]",0.5436893203883495 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCN(F)CS(=O)(=O)N([O-])O)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7847434579754848, 0.3976000000000002, 0.8663571428571428, 0.6673011111111113]",0.23622047244094488 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(N)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4698827181575756, 0.4267, 0.7841428571428571, 0.6112288888888892]",0.4 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.7490045943515152, 0.39147833333333343, 0.7554285714285714, 0.9780177777777779]",0.6826923076923077 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CN1CCC(C)C1)c1ccccc1S2,"[0.24890748688484854, 0.9484366666666673, 0.023142857142857146, 0.6019666666666672]",0.4326923076923077 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.4517791448969697, 0.4622950000000001, 0.7091428571428572, 0.6667622222222224]",0.5714285714285714 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -Cc1ccc(S(=O)(=O)N(C)NOCCN2CCN(C)CC2)cc1[N+](=O)[O-],"[0.49138678757575754, 0.11788666666666696, 0.7732857142857145, 0.6200766666666673]",0.40540540540540543 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CC(=N)C=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.674211666666667, 0.7702857142857144, 0.9527555555555561]",0.6509433962264151 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_66.csv b/results/thiotixene/archive_66.csv deleted file mode 100644 index 961d3be..0000000 --- a/results/thiotixene/archive_66.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C(=N)N)CC1)c1ccccc1S2,"[0.7459886883878791, 0.539061666666667, 0.6695, 0.9944766666666668]",0.8229166666666666 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N2CCN(N(C)N=Cc3ccccc3)C2)CC1,"[0.688488348957576, 0.2605833333333338, 0.25028571428571433, 0.8601222222222227]",0.33064516129032256 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.36691202974545467, 0.5486500000000003, 0.4528571428571429, 0.6001466666666672]",0.6555555555555556 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.11817319832727273, 0.3629200000000001, 0.5751428571428571, 0.2070577777777779]",0.21153846153846154 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC[O-])cc32)CC1,"[0.7702002921454544, 0.06416666666666708, 0.6857142857142857, 0.897513333333334]",0.5575221238938053 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)S(=O)(=O)N(C)C)cc21,"[0.6881509704484847, 0.718316666666667, 0.534, 0.8505511111111117]",0.5922330097087378 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7670496841939393, 0.7858000000000006, 0.33642857142857147, 0.9737977777777784]",0.616822429906542 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(C=N)C(=N)N)c1ccccc1S2,"[0.5336303540848488, 0.5155400000000001, 0.8167142857142856, 0.749951111111111]",0.5436893203883495 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(N)S(=O)(=O)c1ccc2c(c1)N(CC[N+](=O)[O-])c1ccccc1S2,"[0.4698827181575756, 0.4267, 0.7841428571428571, 0.6112288888888892]",0.4 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.7490045943515152, 0.39147833333333343, 0.7554285714285714, 0.9780177777777779]",0.6826923076923077 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CN1CCC(C)C1)c1ccccc1S2,"[0.24890748688484854, 0.9484366666666673, 0.023142857142857146, 0.6019666666666672]",0.4326923076923077 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.4517791448969697, 0.4622950000000001, 0.7091428571428572, 0.6667622222222224]",0.5714285714285714 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.42439514533333333, 0.11638333333333346, 0.8337142857142857, 0.5513288888888891]",0.504950495049505 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])CC(N)=O)cc32)CC1,"[0.7943876391633635, 0.4490333333333334, 0.7857857142857142, 0.989924444444445]",0.78 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_67.csv b/results/thiotixene/archive_67.csv deleted file mode 100644 index 7173094..0000000 --- a/results/thiotixene/archive_67.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N2CCN(N(C)N=Cc3ccccc3)C2)CC1,"[0.688488348957576, 0.2605833333333338, 0.25028571428571433, 0.8601222222222227]",0.33064516129032256 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.36691202974545467, 0.5486500000000003, 0.4528571428571429, 0.6001466666666672]",0.6555555555555556 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC[O-])cc32)CC1,"[0.7702002921454544, 0.06416666666666708, 0.6857142857142857, 0.897513333333334]",0.5575221238938053 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CC1CCN(CCCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.7005773341333333, 0.9742166666666677, 0.2901428571428572, 0.9892311111111117]",0.6796116504854369 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(C=N)C(=N)N)c1ccccc1S2,"[0.5336303540848488, 0.5155400000000001, 0.8167142857142856, 0.749951111111111]",0.5436893203883495 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(C=N)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.4122893434545457, 0.3881949999999999, 0.7207142857142858, 0.5901211111111113]",0.504950495049505 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.7490045943515152, 0.39147833333333343, 0.7554285714285714, 0.9780177777777779]",0.6826923076923077 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CN1CCC(C)C1)c1ccccc1S2,"[0.24890748688484854, 0.9484366666666673, 0.023142857142857146, 0.6019666666666672]",0.4326923076923077 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CNC(=N)N)c1ccccc1S2,"[0.4517791448969697, 0.4622950000000001, 0.7091428571428572, 0.6667622222222224]",0.5714285714285714 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.42439514533333333, 0.11638333333333346, 0.8337142857142857, 0.5513288888888891]",0.504950495049505 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])CC(N)=O)cc32)CC1,"[0.7943876391633635, 0.4490333333333334, 0.7857857142857142, 0.989924444444445]",0.78 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_68.csv b/results/thiotixene/archive_68.csv deleted file mode 100644 index 685d5b9..0000000 --- a/results/thiotixene/archive_68.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N2CCN(N(C)N=Cc3ccccc3)C2)CC1,"[0.688488348957576, 0.2605833333333338, 0.25028571428571433, 0.8601222222222227]",0.33064516129032256 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.36691202974545467, 0.5486500000000003, 0.4528571428571429, 0.6001466666666672]",0.6555555555555556 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=C[NH2+][O-])c2ccccc2S3)CC1,"[0.6701352505818182, 0.3211666666666669, 0.5966428571428571, 0.8696022222222226]",0.7171717171717171 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CC1CCN(CCCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.7005773341333333, 0.9742166666666677, 0.2901428571428572, 0.9892311111111117]",0.6796116504854369 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[N+](=O)OC[O-])cc32)CC1,"[0.8125616998909088, 0.26675, 0.7105000000000001, 0.916424444444445]",0.5478260869565217 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)C(=N)N)c1ccccc1S2,"[0.49726671772121206, 0.3933116666666668, 0.8322142857142858, 0.6988811111111113]",0.56 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.7490045943515152, 0.39147833333333343, 0.7554285714285714, 0.9780177777777779]",0.6826923076923077 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCC=C1c2ccccc2Sc2ccc(NC(=O)CC)cc21,"[0.2549052582666668, 0.9735666666666671, 0.20785714285714288, 0.5921966666666673]",0.4368932038834951 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(CCNN(N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4187057455757576, 0.159366666666667, 0.5850714285714286, 0.6566655555555561]",0.5 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_69.csv b/results/thiotixene/archive_69.csv deleted file mode 100644 index 681e8c3..0000000 --- a/results/thiotixene/archive_69.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCC(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.7005773341333333, 0.9742166666666677, 0.2901428571428572, 0.9892311111111117]",0.73 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)C(=N)N)c1ccccc1S2,"[0.49726671772121206, 0.3933116666666668, 0.8322142857142858, 0.6988811111111113]",0.56 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CN(C)S(=O)(=O)c2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.7490045943515152, 0.39147833333333343, 0.7554285714285714, 0.9780177777777779]",0.6826923076923077 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCC=C1c2ccccc2Sc2ccc(NC(=O)CC)cc21,"[0.2549052582666668, 0.9735666666666671, 0.20785714285714288, 0.5921966666666673]",0.4368932038834951 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN(CN)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.4183973739515154, 0.27305000000000007, 0.7362142857142857, 0.5931288888888891]",0.52 -CCCN1c2ccccc2Sc2ccc(S(=O)N(C)Cl)cc21,"[0.38499116013333345, 0.8845833333333339, 0.16821428571428573, 0.6036488888888892]",0.33636363636363636 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_7.csv b/results/thiotixene/archive_7.csv deleted file mode 100644 index a9d6c3e..0000000 --- a/results/thiotixene/archive_7.csv +++ /dev/null @@ -1,64 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5516998867999999, 0.748183333333334, 0.7202142857142858, 0.700413333333334]",0.325 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(C)CC(F)=CCCN2CCN(N3CCN(C)CC3)CC2)CC1,"[0.6071643109939394, 0.11485000000000108, 0.16200000000000006, 0.9147222222222233]",0.2127659574468085 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6884491265333331, 0.866333333333334, 0.49949999999999994, 0.9748377777777784]",0.4789915966386555 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CONS(=O)(=O)N1CCN(S(=O)(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.7668638243757574, 0.03641666666666713, 0.9528571428571428, 0.7780788888888892]",0.336 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -Cc1ccc2c(c1)N(C(=O)CCCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7753200000000007, 0.1913571428571429, 0.8006777777777782]",0.4818181818181818 -CN(c1ccccc1)S(=O)(=O)CCC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.7396260991151514, 0.8467333333333339, 0.7202142857142858, 0.9339577777777784]",0.2867647058823529 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -CN1CCN(CCNc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8032617578181818, 0.7656666666666672, 0.39921428571428574, 0.9458500000000005]",0.47368421052631576 -CN1CCN(CCNN2CCN(CCNCc3ccccc3)CC2)CC1,"[0.4100004398545454, 0.10763333333333414, 0.26442857142857146, 0.756682222222223]",0.2755905511811024 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN(O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5337944260484848, 0.5918500000000001, 0.5452142857142857, 0.7581100000000006]",0.46017699115044247 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)CC(N)O)CC1,"[0.7884141245212122, 0.005266666666667345, 0.9106428571428571, 0.9280088888888897]",0.453781512605042 -CN1CCN(CCN(C=N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4095818091151514, 0.36416166666666666, 0.4836428571428572, 0.6728944444444451]",0.5145631067961165 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(CC(F)=CCF)S(=O)(=O)c1ccc2ccccc2c1,"[0.2608459277575758, 0.6305333333333336, 0.267, 0.4325533333333338]",0.3119266055045872 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)C)CC1,"[0.16406568534545451, 0.13770000000000004, 0.31328571428571433, 0.33724222222222267]",0.3854166666666667 -CCN(Cl)S(=O)(=O)Cc1ccccc1,"[0.024326446375757562, 0.41534999999999994, 0.267, 0.1922088888888893]",0.20588235294117646 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(C(=O)CC1CCN(C)CC1)c1ccccc1S2,"[0.3853361648121212, 0.8927033333333342, 0.16821428571428573, 0.7080888888888893]",0.37719298245614036 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.5246704895878785, 0.6436000000000003, 0.49949999999999994, 0.7706822222222229]",0.4732142857142857 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -CN1CCC(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.47918291676363634, 0.8260000000000006, 0.47635714285714287, 0.7293933333333341]",0.36134453781512604 -CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)c(=O)c(O)cn2CCNO,"[0.4972864900242424, 0.33516666666666656, 0.7990714285714287, 0.6854755555555561]",0.3114754098360656 -CC1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)C1,"[0.3069229555757576, 0.3751500000000001, 0.09257142857142858, 0.6162555555555562]",0.25 -CONS(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2NC(=O)CN1CCN(C)CC1,"[0.7216205947878791, 0.3179333333333333, 0.673, 0.8728466666666673]",0.4661016949152542 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)CC1,"[0.3524105283999998, 0.19275000000000056, 0.11571428571428573, 0.6575444444444453]",0.24390243902439024 -Cc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2,"[0.3883520707757575, 0.6452866666666671, 0.1913571428571429, 0.6980777777777782]",0.4672897196261682 -CC(=CCCN1CCN(C)CC1)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5339809037333334, 0.5906833333333336, 0.3132857142857143, 0.845275555555556]",0.5471698113207547 -C=CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.21243359140606075, 0.931753333333334, 0.1450714285714286, 0.5369000000000005]",0.3181818181818182 -CC(=CCCN1CCN(C)CC1)C(N)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5794684765575756, 0.47148333333333364, 0.4991428571428571, 0.8798133333333338]",0.5370370370370371 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCF)CC1,"[0.576071443648485, 0.2987, 0.5571428571428572, 0.6867177777777785]",0.42857142857142855 -CN1CCN(CCc2cn(CCC(N)=O)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,"[0.6794232590060605, 0.0695166666666673, 0.7782142857142856, 0.8948133333333342]",0.4406779661016949 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CC(=O)Nc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8456231655636364, 0.6867666666666671, 0.5211428571428571, 0.947405555555556]",0.42857142857142855 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)[N+](=O)[O-])CC1,"[0.25791243729696967, 0.06468333333333343, 0.6214285714285714, 0.3491355555555559]",0.3269230769230769 -CN1CCN(CCNCc2ccccc2)CC1,"[0.024815750715151463, 0.2539333333333333, 0.1322142857142857, 0.35650777777777826]",0.35 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CN1CCN(CCC=C(F)CN(C)CCCCN2CCN(C)CC2)CC1,"[0.43735386212121213, 0.3227833333333338, 0.11571428571428573, 0.7601444444444454]",0.23255813953488372 -CN(F)C(=O)Oc1ccc(S(=O)(=O)N(C)O)cc1,"[0.16071900203636375, 0.2519, 0.6225, 0.20080333333333364]",0.21100917431192662 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.48739495798319327 -NC(=O)CN1C(=O)C(=O)c2cc(CCc3ccccc3)ccc21,"[0.25186694658181824, 0.3310666666666667, 0.5747857142857142, 0.5129988888888893]",0.22950819672131148 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_70.csv b/results/thiotixene/archive_70.csv deleted file mode 100644 index add8796..0000000 --- a/results/thiotixene/archive_70.csv +++ /dev/null @@ -1,87 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[N+](=O)[O-])c1ccccc1S2,"[0.4152712088727273, 0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)C1,"[0.7064624400239696, 0.5099783333333333, 0.8342142857142858, 0.9119877777777785]",0.7029702970297029 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCC=C1c2ccccc2Sc2ccc(NC(=O)CC)cc21,"[0.2549052582666668, 0.9735666666666671, 0.20785714285714288, 0.5921966666666673]",0.4368932038834951 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCc2ccc3c(c2)N(N(C)C)c2ccccc2S3)CC1,"[0.43394990271515155, 0.675966666666667, 0.09257142857142858, 0.7830444444444451]",0.5384615384615384 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN(CN)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.4183973739515154, 0.27305000000000007, 0.7362142857142857, 0.5931288888888891]",0.52 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_71.csv b/results/thiotixene/archive_71.csv deleted file mode 100644 index 9ef5e4e..0000000 --- a/results/thiotixene/archive_71.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 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0.594566666666667, 0.5751428571428571, 0.5772577777777781]",0.5894736842105263 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CN(N)N)c1ccccc1S2,"[0.4154155085333333, 0.3900166666666667, 0.6618571428571428, 0.6130288888888893]",0.5894736842105263 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 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-CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)C1,"[0.7064624400239696, 0.5099783333333333, 0.8342142857142858, 0.9119877777777785]",0.7029702970297029 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN(CCS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.881584079393939, 0.5953333333333336, 0.7218571428571429, 0.7266511111111112]",0.23076923076923078 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCC=C1c2ccccc2Sc2ccc(NC(=O)CC)cc21,"[0.2549052582666668, 0.9735666666666671, 0.20785714285714288, 0.5921966666666673]",0.4368932038834951 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN1CCN(CCC=C(CC(=O)n2c3ccccc3c3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.6854108148484848, 0.6718500000000004, 0.8197142857142858, 0.9441477777777788]",0.3798449612403101 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN(CN)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.4183973739515154, 0.27305000000000007, 0.7362142857142857, 0.5931288888888891]",0.52 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_72.csv b/results/thiotixene/archive_72.csv deleted file mode 100644 index 29befc9..0000000 --- a/results/thiotixene/archive_72.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CCC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.5454963913269999, 0.8679783333333339, 0.7240000000000001, 0.6900222222222225]",0.4811320754716981 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCC(=O)Nc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.348752010218182, 0.7846833333333337, 0.516, 0.6096455555555557]",0.4166666666666667 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)C1,"[0.7064624400239696, 0.5099783333333333, 0.8342142857142858, 0.9119877777777785]",0.7029702970297029 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN(CCS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.881584079393939, 0.5953333333333336, 0.7218571428571429, 0.7266511111111112]",0.23076923076923078 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCC=C1c2ccccc2Sc2ccc(C[O-])cc21,"[0.17000169619366676, 0.7905500000000005, 0.1647142857142857, 0.4744222222222228]",0.45918367346938777 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.4211735152785152, 0.7996666666666671, 0.5536428571428571, 0.5528700000000002]",0.5050505050505051 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CCC=C1c2ccccc2Sc2ccc(NC(=O)CCCS(=O)(=O)N[N+](=O)[O-])cc21,"[0.6730068568848485, 0.7204500000000001, 0.8457857142857143, 0.8461955555555563]",0.39669421487603307 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN(CN)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.4183973739515154, 0.27305000000000007, 0.7362142857142857, 0.5931288888888891]",0.52 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -CCc1ccc2c(c1)C(=CC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8203333333333337, 0.30814285714285716, 0.5036155555555559]",0.43564356435643564 diff --git a/results/thiotixene/archive_73.csv b/results/thiotixene/archive_73.csv deleted file mode 100644 index 84d4a2e..0000000 --- a/results/thiotixene/archive_73.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN([NH2+][O-])CC1)c1ccccc1S2,"[0.7155523359391213, 0.36418333333333336, 0.7613571428571428, 0.8924911111111113]",0.7474747474747475 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.375941360521212, 0.7171166666666672, 0.267, 0.5659311111111115]",0.6555555555555556 -CN(CCS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.881584079393939, 0.5953333333333336, 0.7218571428571429, 0.7266511111111112]",0.23076923076923078 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCC=C1c2ccccc2Sc2ccc(C[O-])cc21,"[0.17000169619366676, 0.7905500000000005, 0.1647142857142857, 0.4744222222222228]",0.45918367346938777 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.46364518213912126, 0.8646833333333338, 0.5536428571428571, 0.6041700000000004]",0.5353535353535354 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CCC(=N)CC(=N)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.6698192673754847, 0.9362900000000005, 0.894357142857143, 0.8271744444444448]",0.46017699115044247 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN(CN)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.4183973739515154, 0.27305000000000007, 0.7362142857142857, 0.5931288888888891]",0.52 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_74.csv b/results/thiotixene/archive_74.csv deleted file mode 100644 index 426d032..0000000 --- a/results/thiotixene/archive_74.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN([NH2+][O-])CC1)c1ccccc1S2,"[0.7155523359391213, 0.36418333333333336, 0.7613571428571428, 0.8924911111111113]",0.7474747474747475 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CCS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.881584079393939, 0.5953333333333336, 0.7218571428571429, 0.7266511111111112]",0.23076923076923078 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])P=O)cc21,"[0.46364518213912126, 0.8646833333333338, 0.5536428571428571, 0.6041700000000004]",0.5353535353535354 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCCP[N+](=O)[O-])c1ccccc1S2,"[0.642545526927, 0.8086000000000005, 0.7398571428571429, 0.7979133333333334]",0.5377358490566038 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.372980288594212, 0.3031666666666668, 0.6502857142857144, 0.5664144444444448]",0.5684210526315789 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_75.csv b/results/thiotixene/archive_75.csv deleted file mode 100644 index abd7efb..0000000 --- a/results/thiotixene/archive_75.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,"[0.40636779064242423, 0.8555500000000006, 0.267, 0.6651866666666673]",0.7078651685393258 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -Cc1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.0911266213212121, 0.5683366666666667, 0.28335714285714286, 0.37906000000000023]",0.3979591836734694 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN([NH2+][O-])CC1)c1ccccc1S2,"[0.7155523359391213, 0.36418333333333336, 0.7613571428571428, 0.8924911111111113]",0.7474747474747475 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CCS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.881584079393939, 0.5953333333333336, 0.7218571428571429, 0.7266511111111112]",0.23076923076923078 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CS(=O)(=O)N(C)C(=O)OCl)CC1,"[0.18198486264242422, 0.04055000000000012, 0.5011428571428572, 0.2550422222222226]",0.27450980392156865 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCCP[N+](=O)[O-])c1ccccc1S2,"[0.642545526927, 0.8086000000000005, 0.7398571428571429, 0.7979133333333334]",0.5377358490566038 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CC(=CCCCN)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4367112499030303, 0.8182166666666673, 0.6390714285714285, 0.6983644444444449]",0.29508196721311475 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.372980288594212, 0.3031666666666668, 0.6502857142857144, 0.5664144444444448]",0.5684210526315789 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_76.csv b/results/thiotixene/archive_76.csv deleted file mode 100644 index 7a8bd89..0000000 --- a/results/thiotixene/archive_76.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CCS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.881584079393939, 0.5953333333333336, 0.7218571428571429, 0.7266511111111112]",0.23076923076923078 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.5153362504363638, 0.1120666666666668, 0.8996428571428572, 0.6174622222222225]",0.5192307692307693 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCCP[N+](=O)[O-])c1ccccc1S2,"[0.642545526927, 0.8086000000000005, 0.7398571428571429, 0.7979133333333334]",0.5377358490566038 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.372980288594212, 0.3031666666666668, 0.6502857142857144, 0.5664144444444448]",0.5684210526315789 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_77.csv b/results/thiotixene/archive_77.csv deleted file mode 100644 index d69c5cc..0000000 --- a/results/thiotixene/archive_77.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CN1CCN(CCCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.7065386585936665, 0.7048000000000004, 0.47800000000000004, 0.9508088888888897]",0.8210526315789474 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CC1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1,"[0.6156340004121211, 0.8441833333333341, 0.2901428571428572, 0.8866311111111118]",0.7578947368421053 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(OC[O-])C(=N)N)cc32)CC1,"[0.839875211987606, 0.30899500000000013, 0.9001428571428571, 0.9947877777777782]",0.7572815533980582 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCCC=N)c1ccccc1S2,"[0.48821899983030315, 0.8588450000000006, 0.4373571428571429, 0.7510388888888891]",0.6458333333333334 -CN1CCN(CCC#CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)Cl)cc32)CC1,"[0.7609416536969695, 0.6936666666666671, 0.33642857142857147, 0.9586422222222228]",0.5727272727272728 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CCS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.881584079393939, 0.5953333333333336, 0.7218571428571429, 0.7266511111111112]",0.23076923076923078 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN(C[O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.509267991587606, 0.16900000000000018, 0.781, 0.6127355555555559]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.7608706315936665, 0.7359333333333339, 0.5999285714285715, 0.9182033333333339]",0.8210526315789474 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCCP[N+](=O)[O-])c1ccccc1S2,"[0.642545526927, 0.8086000000000005, 0.7398571428571429, 0.7979133333333334]",0.5377358490566038 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.372980288594212, 0.3031666666666668, 0.6502857142857144, 0.5664144444444448]",0.5684210526315789 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_78.csv b/results/thiotixene/archive_78.csv deleted file mode 100644 index d9964dd..0000000 --- a/results/thiotixene/archive_78.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -Cc1ccc2c(c1)N(C)c1ccccc1S2,"[0.006293546715151489, 0.7879200000000003, 0.023142857142857146, 0.33118888888888925]",0.32323232323232326 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC(=O)[O-])cc32)CC1,"[0.8459094302909088, 0.182366666666667, 0.7845000000000001, 0.9555022222222228]",0.7920792079207921 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7063355124239695, 0.6693000000000003, 0.23414285714285715, 0.8663222222222227]",0.6274509803921569 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN(C[O-])S(=O)(=O)c1ccc2c(c1)C(=CCO[NH2+][O-])c1ccccc1S2,"[0.509267991587606, 0.16900000000000018, 0.781, 0.6127355555555559]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N=Cc2ccccc2)CC1,"[0.10666695990303024, 0.2832833333333333, 0.1577142857142857, 0.451144444444445]",0.38613861386138615 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.372980288594212, 0.3031666666666668, 0.6502857142857144, 0.5664144444444448]",0.5684210526315789 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_79.csv b/results/thiotixene/archive_79.csv deleted file mode 100644 index 1e1c809..0000000 --- a/results/thiotixene/archive_79.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC(=O)[O-])cc32)CC1,"[0.8459094302909088, 0.182366666666667, 0.7845000000000001, 0.9555022222222228]",0.7920792079207921 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)CCN(Br)c1ccccc1,"[0.49372589646060616, 0.5253500000000001, 0.47800000000000004, 0.4072200000000003]",0.16806722689075632 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7063355124239695, 0.6693000000000003, 0.23414285714285715, 0.8663222222222227]",0.6274509803921569 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[NH2+][O-])c1ccccc1S2,"[0.5518101459151515, 0.2535000000000002, 0.8337142857142857, 0.7080066666666669]",0.5480769230769231 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCN)c1ccccc1S2,"[0.372980288594212, 0.3031666666666668, 0.6502857142857144, 0.5664144444444448]",0.5684210526315789 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_8.csv b/results/thiotixene/archive_8.csv deleted file mode 100644 index 18b1072..0000000 --- a/results/thiotixene/archive_8.csv +++ /dev/null @@ -1,64 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5516998867999999, 0.748183333333334, 0.7202142857142858, 0.700413333333334]",0.325 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(C)CC(F)=CCCN2CCN(N3CCN(C)CC3)CC2)CC1,"[0.6071643109939394, 0.11485000000000108, 0.16200000000000006, 0.9147222222222233]",0.2127659574468085 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6884491265333331, 0.866333333333334, 0.49949999999999994, 0.9748377777777784]",0.4789915966386555 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCC(=O)NF)CC1,"[0.7063920910787881, 0.20224999999999993, 0.765, 0.7744144444444452]",0.4 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -Cc1ccc2c(c1)N(C(=O)CCCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7753200000000007, 0.1913571428571429, 0.8006777777777782]",0.4818181818181818 -CN(c1ccccc1)S(=O)(=O)CCC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.7396260991151514, 0.8467333333333339, 0.7202142857142858, 0.9339577777777784]",0.2867647058823529 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -CN1CCN(CCNc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8032617578181818, 0.7656666666666672, 0.39921428571428574, 0.9458500000000005]",0.47368421052631576 -CN1CCN(CCNN2CCN(CCNCc3ccccc3)CC2)CC1,"[0.4100004398545454, 0.10763333333333414, 0.26442857142857146, 0.756682222222223]",0.2755905511811024 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCN(O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.5337944260484848, 0.5918500000000001, 0.5452142857142857, 0.7581100000000006]",0.46017699115044247 -CN1CCN(CCOCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7853982185575759, 0.2334833333333338, 0.6462142857142856, 0.9466955555555564]",0.48717948717948717 -CN1CCN(CCN(C=N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4095818091151514, 0.36416166666666666, 0.4836428571428572, 0.6728944444444451]",0.5145631067961165 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(CC(F)=CCF)S(=O)(=O)c1ccc2ccccc2c1,"[0.2608459277575758, 0.6305333333333336, 0.267, 0.4325533333333338]",0.3119266055045872 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)C)CC1,"[0.16406568534545451, 0.13770000000000004, 0.31328571428571433, 0.33724222222222267]",0.3854166666666667 -CN1CCN(CCC=C(F)C[N+](=O)[O-])CC1,"[0.018600924351515124, 0.209, 0.3544285714285715, 0.21784888888888937]",0.2647058823529412 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(C(=O)CC1CCN(C)CC1)c1ccccc1S2,"[0.3853361648121212, 0.8927033333333342, 0.16821428571428573, 0.7080888888888893]",0.37719298245614036 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.5246704895878785, 0.6436000000000003, 0.49949999999999994, 0.7706822222222229]",0.4732142857142857 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5487336748121212, 0.7861200000000007, 0.4120714285714286, 0.7256088888888891]",0.3706896551724138 -N=C(N)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4579409882424243, 0.286445, 0.8342142857142857, 0.6393544444444449]",0.3389830508474576 -CC1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)C1,"[0.3069229555757576, 0.3751500000000001, 0.09257142857142858, 0.6162555555555562]",0.25 -CC(=CCCN1CCN(C)CC1)C(N)N([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.6733152285090908, 0.3984666666666669, 0.8072857142857142, 0.8917066666666669]",0.48695652173913045 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)CC1,"[0.3524105283999998, 0.19275000000000056, 0.11571428571428573, 0.6575444444444453]",0.24390243902439024 -Cc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2,"[0.3883520707757575, 0.6452866666666671, 0.1913571428571429, 0.6980777777777782]",0.4672897196261682 -CC(=CCCN1CCN(C)CC1)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5339809037333334, 0.5906833333333336, 0.3132857142857143, 0.845275555555556]",0.5471698113207547 -C=CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.21243359140606075, 0.931753333333334, 0.1450714285714286, 0.5369000000000005]",0.3181818181818182 -CC(=CCCN1CCN(C)CC1)C(N)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5794684765575756, 0.47148333333333364, 0.4991428571428571, 0.8798133333333338]",0.5370370370370371 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCF)CC1,"[0.576071443648485, 0.2987, 0.5571428571428572, 0.6867177777777785]",0.42857142857142855 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CC(=O)Nc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8456231655636364, 0.6867666666666671, 0.5211428571428571, 0.947405555555556]",0.42857142857142855 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)[N+](=O)[O-])CC1,"[0.25791243729696967, 0.06468333333333343, 0.6214285714285714, 0.3491355555555559]",0.3269230769230769 -CN1CCN(CCNCc2ccccc2)CC1,"[0.024815750715151463, 0.2539333333333333, 0.1322142857142857, 0.35650777777777826]",0.35 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CC1CCN(CCC=C(F)CN(C)CN(C)CCN2CCN(C)CC2)C1,"[0.43735386212121213, 0.3567000000000004, 0.11571428571428573, 0.7565888888888898]",0.2440944881889764 -CN(F)C(=O)Oc1ccc(S(=O)(=O)N(C)O)cc1,"[0.16071900203636375, 0.2519, 0.6225, 0.20080333333333364]",0.21100917431192662 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.48739495798319327 -CC(=CCN)C(N)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.35835, 0.6387142857142857, 0.5520400000000004]",0.3063063063063063 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_80.csv b/results/thiotixene/archive_80.csv deleted file mode 100644 index 28c7775..0000000 --- a/results/thiotixene/archive_80.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC(=O)[O-])cc32)CC1,"[0.8459094302909088, 0.182366666666667, 0.7845000000000001, 0.9555022222222228]",0.7920792079207921 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2C(=N)N)CC1,"[0.23400574191515144, 0.163961666666667, 0.5139285714285714, 0.5735455555555561]",0.3611111111111111 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN([NH+]([O-])CO)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.5518101459151515, 0.21661666666666676, 0.7937857142857142, 0.7124633333333336]",0.5533980582524272 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_81.csv b/results/thiotixene/archive_81.csv deleted file mode 100644 index 4635cd6..0000000 --- a/results/thiotixene/archive_81.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+]OC(=O)[O-])cc32)CC1,"[0.8459094302909088, 0.182366666666667, 0.7845000000000001, 0.9555022222222228]",0.7920792079207921 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN([NH+]([O-])CO)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.5518101459151515, 0.21661666666666676, 0.7937857142857142, 0.7124633333333336]",0.5533980582524272 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_82.csv b/results/thiotixene/archive_82.csv deleted file mode 100644 index 2da9753..0000000 --- a/results/thiotixene/archive_82.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.6701352505818181, 0.32116666666666666, 0.5966428571428571, 0.8696022222222228]",0.7525773195876289 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])O)cc32)CC1,"[0.6700647631148785, 0.5996833333333336, 0.6225, 0.8535366666666674]",0.8478260869565217 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_83.csv b/results/thiotixene/archive_83.csv deleted file mode 100644 index d3d227e..0000000 --- a/results/thiotixene/archive_83.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCC(CN(F)CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.7032832980606062, 0.7014333333333337, 0.3132857142857143, 0.7722088888888895]",0.3445378151260504 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.4093836966060608, 0.6136666666666669, 0.4528571428571429, 0.651446666666667]",0.6888888888888889 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)C[NH+](N)[O-])cc32)CC1,"[0.7126069174424241, 0.28466666666666685, 0.6724285714285715, 0.9245544444444451]",0.7653061224489796 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41545195545481806, 0.36818333333333353, 0.6502857142857144, 0.6177144444444448]",0.6 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CCCC=C1c2ccccc2Sc2ccc(C([O-])NC(=O)O)cc21,"[0.3487917818663937, 0.7515833333333336, 0.5170714285714286, 0.5877277777777784]",0.42990654205607476 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_84.csv b/results/thiotixene/archive_84.csv deleted file mode 100644 index 7506439..0000000 --- a/results/thiotixene/archive_84.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN(C)S(=O)(=O)CN(Br)CCC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.7333649096360907, 0.6679000000000004, 0.4548571428571429, 0.7917311111111114]",0.5238095238095238 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([NH2+][O-])cc32)CC1,"[0.4308237376363636, 0.5688500000000002, 0.3296428571428571, 0.7510266666666674]",0.7127659574468085 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)C[NH+](N)[O-])cc32)CC1,"[0.7126069174424241, 0.28466666666666685, 0.6724285714285715, 0.9245544444444451]",0.7653061224489796 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_85.csv b/results/thiotixene/archive_85.csv deleted file mode 100644 index 7506439..0000000 --- a/results/thiotixene/archive_85.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN(C)S(=O)(=O)CN(Br)CCC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.7333649096360907, 0.6679000000000004, 0.4548571428571429, 0.7917311111111114]",0.5238095238095238 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([NH2+][O-])cc32)CC1,"[0.4308237376363636, 0.5688500000000002, 0.3296428571428571, 0.7510266666666674]",0.7127659574468085 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.41232911510275777, 0.5916666666666668, 0.6175714285714285, 0.6230355555555559]",0.6 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)C[NH+](N)[O-])cc32)CC1,"[0.7126069174424241, 0.28466666666666685, 0.6724285714285715, 0.9245544444444451]",0.7653061224489796 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN2CCN(CN(C)N=Cc3ccccc3)CC2)CC1,"[0.40389240935757564, 0.21246666666666728, 0.20400000000000001, 0.7624000000000007]",0.319672131147541 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_86.csv b/results/thiotixene/archive_86.csv deleted file mode 100644 index cb94934..0000000 --- a/results/thiotixene/archive_86.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN(C)S(=O)(=O)CN(Br)CCC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.7333649096360907, 0.6679000000000004, 0.4548571428571429, 0.7917311111111114]",0.5238095238095238 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([NH2+][O-])cc32)CC1,"[0.4308237376363636, 0.5688500000000002, 0.3296428571428571, 0.7510266666666674]",0.7127659574468085 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(CS(=O)(=O)N(CF)C(=O)OCl)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.8391124125333331, 0.5882500000000004, 0.7218571428571429, 0.6725733333333335]",0.23622047244094488 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CNC(=CCCN)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.2852589330666667, 0.3949833333333334, 0.5387857142857143, 0.5523433333333337]",0.32727272727272727 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_87.csv b/results/thiotixene/archive_87.csv deleted file mode 100644 index 62e1d5e..0000000 --- a/results/thiotixene/archive_87.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN(C)S(=O)(=O)CN(Br)CCC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.7333649096360907, 0.6679000000000004, 0.4548571428571429, 0.7917311111111114]",0.5238095238095238 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC[N+](=O)[O-])c1ccccc1S2,"[0.5456316279512424, 0.7096833333333339, 0.7398571428571429, 0.7055244444444445]",0.5533980582524272 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([NH2+][O-])cc32)CC1,"[0.4308237376363636, 0.5688500000000002, 0.3296428571428571, 0.7510266666666674]",0.7127659574468085 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(N)F)CC1,"[0.6670465892969698, 0.1471500000000002, 0.7661428571428571, 0.7536777777777784]",0.46017699115044247 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCc2ccc3c(c2)C(=CNC(=N)N)c2ccccc2S3)CC1,"[0.5096930814060606, 0.5522283333333334, 0.4884285714285714, 0.8530755555555558]",0.580952380952381 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C(=O)OCl)S(=O)(=O)CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7845955089333334, 0.5387166666666668, 0.7218571428571429, 0.672006666666667]",0.25203252032520324 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4607985533451821, 0.44208333333333333, 0.7150714285714286, 0.6353133333333335]",0.5816326530612245 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN1CCN(CCN(C)N=Cc2ccccc2NN=N)CC1,"[0.23702164787878796, 0.3429283333333332, 0.5022857142857142, 0.5485933333333338]",0.3577981651376147 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 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-CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 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-CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CC(=C[N+](=O)[O-])C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.4001270953090909, 0.7341000000000005, 0.7613571428571428, 0.5728755555555559]",0.2727272727272727 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN1CCN(CCN(C)N=Cc2ccccc2NN=N)CC1,"[0.23702164787878796, 0.3429283333333332, 0.5022857142857142, 0.5485933333333338]",0.3577981651376147 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_9.csv b/results/thiotixene/archive_9.csv deleted file mode 100644 index f142525..0000000 --- a/results/thiotixene/archive_9.csv +++ /dev/null @@ -1,64 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(CCCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7369287803151515, 0.36074999999999996, 0.5802857142857143, 0.9290844444444452]",0.5 -CCCN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.5516998867999999, 0.748183333333334, 0.7202142857142858, 0.700413333333334]",0.325 -CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.33060220623030295, 0.4020833333333333, 0.47800000000000004, 0.5187200000000007]",0.3888888888888889 -CN1CCN(CCN(C)CC(F)=CCCN2CCN(N3CCN(C)CC3)CC2)CC1,"[0.6071643109939394, 0.11485000000000108, 0.16200000000000006, 0.9147222222222233]",0.2127659574468085 -CN1CCN(CCC=C(F)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5035544736121211, 0.5681166666666669, 0.3132857142857143, 0.7404644444444451]",0.5480769230769231 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CN(C)S(=O)(=O)CCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.4668668121939394, 0.5981500000000003, 0.5982857142857143, 0.6460133333333338]",0.375 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.6519854465939393, 0.2307166666666669, 0.5802857142857143, 0.8264844444444452]",0.5277777777777778 -CC(=CCCN1CCN(C)CC1)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6884491265333331, 0.866333333333334, 0.49949999999999994, 0.9748377777777784]",0.4789915966386555 -CN1CCN(CCN(C)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.45816150647272713, 0.34241666666666665, 0.33642857142857147, 0.7273755555555562]",0.5490196078431373 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCC(=O)NF)CC1,"[0.7063920910787881, 0.20224999999999993, 0.765, 0.7744144444444452]",0.4 -Cc1ccc2nc3ccccc3c(CCCCN3CCN(C)CC3)c2c1,"[0.370412569478788, 0.7944200000000006, 0.1383571428571429, 0.7873444444444451]",0.4 -Cc1ccc2c(c1)N(C(=O)CCCN1CCN(C)CC1)c1ccccc1S2,"[0.47329540449696966, 0.7753200000000007, 0.1913571428571429, 0.8006777777777782]",0.4818181818181818 -CN1CCN(CCC=C(CC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)[N+](=O)[O-])CC1,"[0.7822958784848483, 0.7353833333333338, 0.8076428571428571, 0.9895088888888895]",0.448 -CN(O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.1940973097333335, 0.6555833333333337, 0.4989285714285714, 0.3927766666666669]",0.29357798165137616 -CN1CCN(CCNc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8032617578181818, 0.7656666666666672, 0.39921428571428574, 0.9458500000000005]",0.47368421052631576 -CN1CCN(CCNN2CCN(CCNCc3ccccc3)CC2)CC1,"[0.4100004398545454, 0.10763333333333414, 0.26442857142857146, 0.756682222222223]",0.2755905511811024 -CN(C)S(=O)(=O)CC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.5092282199393938, 0.5192500000000001, 0.7202142857142858, 0.6475688888888895]",0.3565217391304348 -CN1CCN(N2CCN(CCNCN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,"[0.7129152890666667, 0.21456666666666735, 0.4455, 0.9872166666666674]",0.43902439024390244 -CN1CCN(CCc2ccc3ccccc3c2)CC1,"[0.08841908698181813, 0.5216166666666667, 0.04628571428571429, 0.4621000000000006]",0.42424242424242425 -CN1CCN(CCC=C(F)OC(=O)N(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6368569864606061, 0.5908833333333336, 0.5011428571428571, 0.8124755555555562]",0.5089285714285714 -CN1CCN(CCOCCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)C)CC1,"[0.7853982185575759, 0.2334833333333338, 0.6462142857142856, 0.9466955555555564]",0.48717948717948717 -CN1CCN(CCN(C=N)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4095818091151514, 0.36416166666666666, 0.4836428571428572, 0.6728944444444451]",0.5145631067961165 -NC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,"[0.07284415249696971, 0.018233333333333396, 0.8829285714285715, 0.21082555555555554]",0.13675213675213677 -CN(CC(F)=CCF)S(=O)(=O)c1ccc2ccccc2c1,"[0.2608459277575758, 0.6305333333333336, 0.267, 0.4325533333333338]",0.3119266055045872 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)C)CC1,"[0.16406568534545451, 0.13770000000000004, 0.31328571428571433, 0.33724222222222267]",0.3854166666666667 -CN1CCN(CCC=C(F)C[N+](=O)[O-])CC1,"[0.018600924351515124, 0.209, 0.3544285714285715, 0.21784888888888937]",0.2647058823529412 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CO)CC1,"[0.5275523114303031, 0.12875, 0.7016428571428571, 0.6449822222222229]",0.4017857142857143 -CCCC(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.2699167069939392, 0.8373666666666671, 0.45321428571428574, 0.5079488888888893]",0.3008849557522124 -Cc1ccc2c(c1)N(C(=O)CC1CCN(C)CC1)c1ccccc1S2,"[0.3853361648121212, 0.8927033333333342, 0.16821428571428573, 0.7080888888888893]",0.37719298245614036 -CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.5246704895878785, 0.6436000000000003, 0.49949999999999994, 0.7706822222222229]",0.4732142857142857 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.23675545427878794, 0.7194333333333338, 0.267, 0.5312422222222227]",0.3364485981308411 -CCCN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.11544848419393947, 0.5617166666666669, 0.267, 0.37838666666666715]",0.33663366336633666 -Cc1ccc2c(c1)N(C(=O)CC=C(F)S(=O)(=O)N(C)C)c1ccccc1S2,"[0.5487336748121212, 0.7861200000000007, 0.4120714285714286, 0.7256088888888891]",0.3706896551724138 -N=C(N)CN1CCN(OC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4579409882424243, 0.286445, 0.8342142857142857, 0.6393544444444449]",0.3389830508474576 -CC1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)C1,"[0.3069229555757576, 0.3751500000000001, 0.09257142857142858, 0.6162555555555562]",0.25 -CC(=CCCN1CCN(C)CC1)C(N)N([N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.6733152285090908, 0.3984666666666669, 0.8072857142857142, 0.8917066666666669]",0.48695652173913045 -CC(=CCCN1CCC(C)C1)CN(C)CCN1CCN(C)CC1,"[0.29487771883636354, 0.3906333333333336, 0.09257142857142858, 0.6669888888888897]",0.25 -CN1CCN(CCC=C(F)CN(C)CCN2CCN(C)CC2)CC1,"[0.3524105283999998, 0.19275000000000056, 0.11571428571428573, 0.6575444444444453]",0.24390243902439024 -Cc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2,"[0.3883520707757575, 0.6452866666666671, 0.1913571428571429, 0.6980777777777782]",0.4672897196261682 -CC(=CCCN1CCN(C)CC1)CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5339809037333334, 0.5906833333333336, 0.3132857142857143, 0.845275555555556]",0.5471698113207547 -CC=CCCC(=O)N1c2ccccc2Sc2ccc(C)cc21,"[0.2549052582666668, 0.9967700000000007, 0.1450714285714286, 0.5882000000000006]",0.32142857142857145 -CC(=CCCN1CCN(C)CC1)C(N)N(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.5794684765575756, 0.47148333333333364, 0.4991428571428571, 0.8798133333333338]",0.5370370370370371 -CN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)N1CCN(CCF)CC1,"[0.576071443648485, 0.2987, 0.5571428571428572, 0.6867177777777785]",0.42857142857142855 -CN1CCN(CCN(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)N(C)N)CC1,"[0.6550013525575759, 0.10470000000000046, 0.7661428571428571, 0.8071888888888896]",0.4864864864864865 -CN1CCN(S(=O)(=O)NOC(=O)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.5699137191757577, 0.20781666666666665, 0.8077857142857143, 0.6526700000000005]",0.3559322033898305 -CN1CCN(CCNOCc2cc(-c3cc(S(=O)(=O)N(C)Cl)ccc3Cl)ccc2Cl)CC1,"[0.8942028629212121, 0.7005500000000003, 0.4651428571428572, 0.9936500000000001]",0.45 -CN1CCN(CCC=C(F)S(=O)(=O)N(C)[N+](=O)[O-])CC1,"[0.25791243729696967, 0.06468333333333343, 0.6214285714285714, 0.3491355555555559]",0.3269230769230769 -CN1CCN(CCNCc2ccccc2)CC1,"[0.024815750715151463, 0.2539333333333333, 0.1322142857142857, 0.35650777777777826]",0.35 -CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.19729969338181824, 0.3793166666666667, 0.2901428571428572, 0.4467088888888894]",0.42 -CC1CCN(CCC=C(F)CN(C)CN(C)CCN2CCN(C)CC2)C1,"[0.43735386212121213, 0.3567000000000004, 0.11571428571428573, 0.7565888888888898]",0.2440944881889764 -CN1CCN(OC(=O)S(=O)(=O)CCF)CC1,"[0.08810198842424243, 0.028283333333333365, 0.47800000000000004, 0.17014222222222258]",0.21904761904761905 -CCC=C(C)CN(C)S(=O)(=O)C(=O)N1c2ccccc2Sc2ccc([N+](=O)[O-])cc21,"[0.6730068568848484, 0.9059000000000008, 0.7202142857142858, 0.8532688888888895]",0.336 -Cc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,"[0.4308237376363636, 0.7103033333333338, 0.1913571428571429, 0.7493777777777781]",0.4953271028037383 -CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3034727654424244, 0.16186666666666671, 0.4352142857142857, 0.49946444444444515]",0.35185185185185186 -CN1CCN(CCN(C)S(=O)(=O)C(=O)N2c3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1,"[0.8064536693939395, 0.554416666666667, 0.7665000000000001, 0.9631466666666675]",0.5 -CN(C(C)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.24889529670303034, 0.3306666666666667, 0.6387142857142857, 0.5017844444444449]",0.3148148148148148 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN1CCN(Cn2cc(O)c(=O)c3cc(S(=O)(=O)N(C)C)ccc32)CC1,"[0.4701570492363637, 0.11038333333333328, 0.6149285714285714, 0.6646177777777784]",0.45794392523364486 -Cc1cc(-c2cc(S(=O)(=O)N(C)Cl)ccc2Cl)ccc1Cl,"[0.41807706867878786, 0.8738533333333338, 0.267, 0.5270755555555557]",0.29357798165137616 -C=CCCN1c2ccccc2Sc2cc([N+](=O)[O-])ccc21,"[0.2214472687515152, 0.8789333333333339, 0.33128571428571424, 0.5053488888888893]",0.3063063063063063 diff --git a/results/thiotixene/archive_90.csv b/results/thiotixene/archive_90.csv deleted file mode 100644 index 4bd5208..0000000 --- a/results/thiotixene/archive_90.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN(C)S(=O)(=O)CN(Br)CCC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.7333649096360907, 0.6679000000000004, 0.4548571428571429, 0.7917311111111114]",0.5238095238095238 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.46722141454545474, 0.6059450000000002, 0.4884285714285714, 0.8173311111111117]",0.5825242718446602 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C(=O)OCl)S(=O)(=O)CN(C)S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.7845955089333334, 0.5387166666666668, 0.7218571428571429, 0.672006666666667]",0.25203252032520324 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc21,"[0.5033407076727273, 0.4458166666666667, 0.6492857142857144, 0.6939988888888894]",0.5858585858585859 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN1CCN(CCN(C)N=Cc2ccccc2NN=N)CC1,"[0.23702164787878796, 0.3429283333333332, 0.5022857142857142, 0.5485933333333338]",0.3577981651376147 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_91.csv b/results/thiotixene/archive_91.csv deleted file mode 100644 index 54278a1..0000000 --- a/results/thiotixene/archive_91.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN(C)S(=O)(=O)CN(Br)CCC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.7333649096360907, 0.6679000000000004, 0.4548571428571429, 0.7917311111111114]",0.5238095238095238 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.46722141454545474, 0.6059450000000002, 0.4884285714285714, 0.8173311111111117]",0.5825242718446602 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc21,"[0.5033407076727273, 0.4458166666666667, 0.6492857142857144, 0.6939988888888894]",0.5858585858585859 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN1CCN(CCN(C)N=Cc2ccccc2NN=N)CC1,"[0.23702164787878796, 0.3429283333333332, 0.5022857142857142, 0.5485933333333338]",0.3577981651376147 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_92.csv b/results/thiotixene/archive_92.csv deleted file mode 100644 index 9b886d0..0000000 --- a/results/thiotixene/archive_92.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.5031599610906364, 0.644666666666667, 0.7398571428571429, 0.6542244444444446]",0.57 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.46722141454545474, 0.6059450000000002, 0.4884285714285714, 0.8173311111111117]",0.5825242718446602 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc21,"[0.5033407076727273, 0.4458166666666667, 0.6492857142857144, 0.6939988888888894]",0.5858585858585859 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)N)cc21,"[0.2910926324848486, 0.4855500000000001, 0.476, 0.49118000000000045]",0.43 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN1CCN(CCN(C)N=Cc2ccccc2NN=N)CC1,"[0.23702164787878796, 0.3429283333333332, 0.5022857142857142, 0.5485933333333338]",0.3577981651376147 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_93.csv b/results/thiotixene/archive_93.csv deleted file mode 100644 index c4ea360..0000000 --- a/results/thiotixene/archive_93.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.2852641149454545, 0.20421666666666682, 0.11571428571428573, 0.4462222222222228]",0.2761904761904762 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.6156340004121214, 0.8682000000000009, 0.2901428571428572, 0.8874088888888894]",0.7872340425531915 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NS(=O)(=O)O)c1ccccc1S2,"[0.6485849504363634, 0.5980333333333335, 0.8319285714285716, 0.7358933333333335]",0.5728155339805825 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.46722141454545474, 0.6059450000000002, 0.4884285714285714, 0.8173311111111117]",0.5825242718446602 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc21,"[0.5033407076727273, 0.4458166666666667, 0.6492857142857144, 0.6939988888888894]",0.5858585858585859 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN(C)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.17908586100606058, 0.5279333333333335, 0.3065, 0.48561555555555586]",0.43434343434343436 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN1CCN(CCN(C)N=Cc2ccccc2NN=N)CC1,"[0.23702164787878796, 0.3429283333333332, 0.5022857142857142, 0.5485933333333338]",0.3577981651376147 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_94.csv b/results/thiotixene/archive_94.csv deleted file mode 100644 index e2f368c..0000000 --- a/results/thiotixene/archive_94.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C=O)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.3276255226909091, 0.12531666666666685, 0.2376428571428572, 0.4477777777777782]",0.2803738317757009 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CSN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.7609520553694243, 0.7478166666666674, 0.47800000000000004, 0.9838533333333336]",0.8404255319148937 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.5550761262179089, 0.3844666666666667, 0.4188571428571429, 0.8304077777777784]",0.5794392523364486 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N(C)C)cc32)CC1,"[0.46729763311515155, 0.797733333333334, 0.06942857142857144, 0.8551888888888898]",0.7912087912087912 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NS(=O)(=O)O)c1ccccc1S2,"[0.6485849504363634, 0.5980333333333335, 0.8319285714285716, 0.7358933333333335]",0.5728155339805825 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.5096930814060608, 0.6709616666666668, 0.4884285714285714, 0.8686311111111119]",0.6767676767676768 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -Cc1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.12760051680000006, 0.7900200000000005, 0.18585714285714286, 0.47216000000000047]",0.47368421052631576 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc21,"[0.5033407076727273, 0.4458166666666667, 0.6492857142857144, 0.6939988888888894]",0.5858585858585859 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CC(=CCCN1CCN(C)CC1)S(=O)(=O)N(C)[N+](=O)[O-],"[0.24586720055757566, 0.0801666666666669, 0.6214285714285714, 0.3998688888888893]",0.33980582524271846 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN(C)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.17908586100606058, 0.5279333333333335, 0.3065, 0.48561555555555586]",0.43434343434343436 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN(C)c1ccc2c(c1)C(=C[NH+]([O-])C(=N)N)c1ccccc1S2,"[0.30642464301818195, 0.397095, 0.5757857142857142, 0.6072977777777779]",0.4056603773584906 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_95.csv b/results/thiotixene/archive_95.csv deleted file mode 100644 index 1847b0e..0000000 --- a/results/thiotixene/archive_95.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C=O)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.3276255226909091, 0.12531666666666685, 0.2376428571428572, 0.4477777777777782]",0.2803738317757009 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N=N)cc32)CC1,"[0.7035170215272728, 0.7144783333333337, 0.5719285714285715, 0.9192944444444452]",0.8602150537634409 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.5126044593573028, 0.4200166666666667, 0.4188571428571429, 0.7830966666666672]",0.5961538461538461 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N(C)C)cc32)CC1,"[0.46729763311515155, 0.797733333333334, 0.06942857142857144, 0.8551888888888898]",0.7912087912087912 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NS(=O)(=O)O)c1ccccc1S2,"[0.6485849504363634, 0.5980333333333335, 0.8319285714285716, 0.7358933333333335]",0.5728155339805825 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN1CCN(CCC=Cc2ccc3ccccc3c2)CC1,"[0.16725439020606056, 0.6650833333333338, 0.04628571428571429, 0.5726222222222229]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.5096930814060608, 0.6709616666666668, 0.4884285714285714, 0.8686311111111119]",0.6767676767676768 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCC=C1c2ccccc2Sc2ccc(N(C)C)cc21,"[0.1700721836606061, 0.926483333333334, 0.023142857142857146, 0.5411555555555562]",0.49473684210526314 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc21,"[0.5033407076727273, 0.4458166666666667, 0.6492857142857144, 0.6939988888888894]",0.5858585858585859 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CN([NH2+][O-])c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.23057120521212127, 0.25233333333333335, 0.5898571428571429, 0.478597777777778]",0.3942307692307692 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN(C)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.17908586100606058, 0.5279333333333335, 0.3065, 0.48561555555555586]",0.43434343434343436 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN(C)c1ccc2c(c1)C(=C[NH+]([O-])C(=N)N)c1ccccc1S2,"[0.30642464301818195, 0.397095, 0.5757857142857142, 0.6072977777777779]",0.4056603773584906 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_96.csv b/results/thiotixene/archive_96.csv deleted file mode 100644 index 07b8cbc..0000000 --- a/results/thiotixene/archive_96.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C=O)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.3276255226909091, 0.12531666666666685, 0.2376428571428572, 0.4477777777777782]",0.2803738317757009 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N=N)cc32)CC1,"[0.7035170215272728, 0.7144783333333337, 0.5719285714285715, 0.9192944444444452]",0.8602150537634409 -CN1CCN(CC(=O)NCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.5126044593573028, 0.4200166666666667, 0.4188571428571429, 0.7830966666666672]",0.5961538461538461 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N(C)C)cc32)CC1,"[0.46729763311515155, 0.797733333333334, 0.06942857142857144, 0.8551888888888898]",0.7912087912087912 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(C=CC[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1,"[0.24565887250909083, 0.45845, 0.5751428571428571, 0.44331333333333384]",0.3 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN(Cl)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[N+](=O)[O-])c1,"[0.3574847112727272, 0.12885000000000005, 0.8421428571428572, 0.3243000000000003]",0.20353982300884957 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NS(=O)(=O)O)c1ccccc1S2,"[0.6485849504363634, 0.5980333333333335, 0.8319285714285716, 0.7358933333333335]",0.5728155339805825 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN(C)c1ccc2c(c1)C(=C[NH3+])c1ccccc1S2,"[0.13366877564875754, 0.5580500000000002, 0.22057142857142858, 0.4589011111111115]",0.4479166666666667 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.5096930814060608, 0.6709616666666668, 0.4884285714285714, 0.8686311111111119]",0.6767676767676768 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCC=C1c2ccccc2Sc2ccc(N(C)C)cc21,"[0.1700721836606061, 0.926483333333334, 0.023142857142857146, 0.5411555555555562]",0.49473684210526314 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc21,"[0.5033407076727273, 0.4458166666666667, 0.6492857142857144, 0.6939988888888894]",0.5858585858585859 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CN([NH2+][O-])c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.23057120521212127, 0.25233333333333335, 0.5898571428571429, 0.478597777777778]",0.3942307692307692 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN(C)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.17908586100606058, 0.5279333333333335, 0.3065, 0.48561555555555586]",0.43434343434343436 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN(C)c1ccc2c(c1)C(=C[NH+]([O-])C(=N)N)c1ccccc1S2,"[0.30642464301818195, 0.397095, 0.5757857142857142, 0.6072977777777779]",0.4056603773584906 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_97.csv b/results/thiotixene/archive_97.csv deleted file mode 100644 index 78cb073..0000000 --- a/results/thiotixene/archive_97.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4911586872242424, 0.8450733333333339, 0.7842857142857144, 0.6534911111111112]",0.5643564356435643 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C=O)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.3276255226909091, 0.12531666666666685, 0.2376428571428572, 0.4477777777777782]",0.2803738317757009 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N=N)cc32)CC1,"[0.7035170215272728, 0.7144783333333337, 0.5719285714285715, 0.9192944444444452]",0.8602150537634409 -CN1CCN(CN(C)c2ccc3c(c2)C(=C[NH2+][O-])c2ccccc2S3)CC1,"[0.47631131046060615, 0.45711666666666667, 0.3527857142857143, 0.7968711111111116]",0.5980392156862745 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N(C)C)cc32)CC1,"[0.46729763311515155, 0.797733333333334, 0.06942857142857144, 0.8551888888888898]",0.7912087912087912 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(N=N)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.22148130929696966, 0.5806283333333334, 0.5651428571428572, 0.4769900000000002]",0.3942307692307692 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN1CCN(CCC(=O)N(F)S(=O)(=O)N([O-])P=O)CC1,"[0.31530008790881814, 0.014716666666666675, 0.7450000000000001, 0.31378111111111145]",0.26605504587155965 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NS(=O)(=O)O)c1ccccc1S2,"[0.6485849504363634, 0.5980333333333335, 0.8319285714285716, 0.7358933333333335]",0.5728155339805825 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN(C)c1ccc2c(c1)C(=C[NH3+])c1ccccc1S2,"[0.13366877564875754, 0.5580500000000002, 0.22057142857142858, 0.4589011111111115]",0.4479166666666667 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN(N)S(=O)(=O)c1ccc2ccccc2c1,"[0.033521056436363626, 0.3056666666666666, 0.45285714285714285, 0.25649111111111145]",0.3163265306122449 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.5096930814060608, 0.6709616666666668, 0.4884285714285714, 0.8686311111111119]",0.6767676767676768 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCC=C1c2ccccc2Sc2ccc(N(C)C)cc21,"[0.1700721836606061, 0.926483333333334, 0.023142857142857146, 0.5411555555555562]",0.49473684210526314 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCNON)c1ccccc1S2,"[0.46086904081212143, 0.4546833333333334, 0.6047142857142856, 0.6470433333333337]",0.6145833333333334 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CN([NH2+][O-])c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.23057120521212127, 0.25233333333333335, 0.5898571428571429, 0.478597777777778]",0.3942307692307692 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN(C)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.17908586100606058, 0.5279333333333335, 0.3065, 0.48561555555555586]",0.43434343434343436 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN(C)c1ccc2c(c1)C(=C[NH+]([O-])C(=N)N)c1ccccc1S2,"[0.30642464301818195, 0.397095, 0.5757857142857142, 0.6072977777777779]",0.4056603773584906 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_98.csv b/results/thiotixene/archive_98.csv deleted file mode 100644 index 4af2cd4..0000000 --- a/results/thiotixene/archive_98.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCC(=O)ON=N)c1ccccc1S2,"[0.5395940849212124, 0.7020783333333337, 0.7135000000000001, 0.6757277777777779]",0.5841584158415841 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C=O)C=CN(C)N(Br)CCN1CCN(C)CC1,"[0.3276255226909091, 0.12531666666666685, 0.2376428571428572, 0.4477777777777782]",0.2803738317757009 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N=N)cc32)CC1,"[0.7035170215272728, 0.7144783333333337, 0.5719285714285715, 0.9192944444444452]",0.8602150537634409 -CN1CCN(CN(C)c2ccc3c(c2)C(=C[NH2+][O-])c2ccccc2S3)CC1,"[0.47631131046060615, 0.45711666666666667, 0.3527857142857143, 0.7968711111111116]",0.5980392156862745 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N(C)C)cc32)CC1,"[0.46729763311515155, 0.797733333333334, 0.06942857142857144, 0.8551888888888898]",0.7912087912087912 -N=CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])P=O)cc32)CC1,"[0.8002501739209391, 0.7321450000000005, 0.7702857142857144, 0.9499777777777783]",0.6923076923076923 -CN(N=N)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.22148130929696966, 0.5806283333333334, 0.5651428571428572, 0.4769900000000002]",0.3942307692307692 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN1CCN(CCC(=O)N(F)S(=O)(=O)N([O-])P=O)CC1,"[0.31530008790881814, 0.014716666666666675, 0.7450000000000001, 0.31378111111111145]",0.26605504587155965 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NS(=O)(=O)O)c1ccccc1S2,"[0.6485849504363634, 0.5980333333333335, 0.8319285714285716, 0.7358933333333335]",0.5728155339805825 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN(C)c1ccc2c(c1)C(=C[NH3+])c1ccccc1S2,"[0.13366877564875754, 0.5580500000000002, 0.22057142857142858, 0.4589011111111115]",0.4479166666666667 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1,"[0.1486493224242424, 0.2960166666666666, 0.2901428571428572, 0.30786444444444483]",0.3333333333333333 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.5096930814060608, 0.6709616666666668, 0.4884285714285714, 0.8686311111111119]",0.6767676767676768 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCC=C1c2ccccc2Sc2ccc(N(C)C)cc21,"[0.21254385052121216, 0.9915000000000007, 0.023142857142857146, 0.5924555555555562]",0.5263157894736842 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCNON)c1ccccc1S2,"[0.46086904081212143, 0.4546833333333334, 0.6047142857142856, 0.6470433333333337]",0.6145833333333334 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CN([NH2+][O-])c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.23057120521212127, 0.25233333333333335, 0.5898571428571429, 0.478597777777778]",0.3942307692307692 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN(C)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.17908586100606058, 0.5279333333333335, 0.3065, 0.48561555555555586]",0.43434343434343436 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN(C)c1ccc2c(c1)C(=C[NH+]([O-])C(=N)N)c1ccccc1S2,"[0.30642464301818195, 0.397095, 0.5757857142857142, 0.6072977777777779]",0.4056603773584906 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/archive_99.csv b/results/thiotixene/archive_99.csv deleted file mode 100644 index 1691e45..0000000 --- a/results/thiotixene/archive_99.csv +++ /dev/null @@ -1,88 +0,0 @@ -elites,descriptors,fitnesses -CN1CCN(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.3702022667878788, 0.36795, 0.3132857142857143, 0.6411200000000007]",0.5454545454545454 -CN1CCN(N(C)S(=O)(=O)c2ccc3c(c2)C(=CBr)c2ccccc2S3)CC1,"[0.7697990334666668, 0.7030333333333338, 0.3132857142857143, 0.8559088888888893]",0.6907216494845361 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH2+][O-])cc32)CC1,"[0.7126069174424241, 0.3861833333333333, 0.5966428571428571, 0.920902222222223]",0.8602150537634409 -[O-]c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.23620748956336374, 0.7514833333333336, 0.1647142857142857, 0.36065555555555573]",0.3958333333333333 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCC(=O)ON=N)c1ccccc1S2,"[0.5395940849212124, 0.7020783333333337, 0.7135000000000001, 0.6757277777777779]",0.5841584158415841 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.3729098011272726, 0.3919833333333333, 0.5503571428571429, 0.558346666666667]",0.6021505376344086 -CN1CCN(CCN(Br)N(C)N(C)CN(C)N(C)N=Cc2ccccc2)CC1,"[0.6945963794545457, 0.3015833333333338, 0.25028571428571433, 0.8836111111111117]",0.3360655737704918 -CN1CCN(CC(=O)N(F)S(=O)(=O)N(CF)C(=O)OCl)CC1,"[0.42133931727272717, 0.03518333333333327, 0.6462142857142859, 0.34398666666666694]",0.23275862068965517 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C(=O)[O-])cc32)CC1,"[0.46711688653306044, 0.5139833333333335, 0.3329285714285714, 0.7441166666666674]",0.7157894736842105 -CN(C=O)N1c2ccccc2Sc2cc(S(=O)(=O)N[N+](=O)[O-])ccc21,"[0.46977245904242415, 0.3770833333333334, 0.8061428571428573, 0.5587655555555557]",0.3391304347826087 -CN(C=O)CN(C)N(Br)CCN1CCN(C)CC1,"[0.2912618863272728, 0.039700000000000325, 0.2376428571428572, 0.4003000000000005]",0.28846153846153844 -CN(C(N)(N)CCN)S(=O)(=O)c1ccc2ccccc2c1,"[0.25191120266666656, 0.14671666666666686, 0.8245714285714285, 0.48526666666666707]",0.30275229357798167 -CCC=C(C)CN(C)S(=O)(=O)c1ccc2c(NC(=N)N)cccc2c1,"[0.4095818091151516, 0.6036616666666669, 0.7091428571428572, 0.7038733333333336]",0.275 -CN1CCN(S(=O)(=O)c2ccccc2)CC1,"[0.04573711743030301, 0.18711666666666663, 0.2901428571428572, 0.25219777777777824]",0.3541666666666667 -CCc1ccc(S(=O)(=O)N(C)Cl)cc1[N+](=O)[O-],"[0.1606448651878788, 0.40524999999999994, 0.5751428571428571, 0.25862444444444466]",0.2169811320754717 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=NO)c1ccccc1S2,"[0.45476101031515176, 0.6957666666666671, 0.5880714285714286, 0.6274255555555559]",0.6145833333333334 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](N)[O-])cc32)CC1,"[0.6701352505818181, 0.27758333333333346, 0.6724285714285715, 0.8704766666666673]",0.7894736842105263 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N=N)cc32)CC1,"[0.7035170215272728, 0.7144783333333337, 0.5719285714285715, 0.9192944444444452]",0.8602150537634409 -CN1CCN(CN(C)c2ccc3c(c2)C(=C[NH2+][O-])c2ccccc2S3)CC1,"[0.47631131046060615, 0.45711666666666667, 0.3527857142857143, 0.7968711111111116]",0.5980392156862745 -CO[NH2+]N(C)S(=O)(=O)C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[NH3+])cc21,"[0.7062852595278183, 0.019866666666667143, 0.9159999999999998, 0.7504455555555558]",0.4909090909090909 -CN1CCN(CCN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.6062947276, 0.4950333333333335, 0.3132857142857143, 0.7266755555555561]",0.49038461538461536 -Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,"[0.3793383934303029, 0.8381366666666673, 0.04628571428571429, 0.7486333333333339]",0.7555555555555555 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N(C)C)cc32)CC1,"[0.46729763311515155, 0.797733333333334, 0.06942857142857144, 0.8551888888888898]",0.7912087912087912 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C(=O)ON=N)cc32)CC1,"[0.8368195343757575, 0.7372450000000005, 0.7597857142857143, 0.9913055555555559]",0.7920792079207921 -CN(N=N)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.22148130929696966, 0.5806283333333334, 0.5651428571428572, 0.4769900000000002]",0.3942307692307692 -CN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.764033778230303, 0.7706833333333339, 0.31328571428571433, 0.9835866666666672]",0.8105263157894737 -CN1CCN(N(Br)NN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.6123265395272726, 0.3590333333333333, 0.4223571428571429, 0.6874277777777784]",0.4351851851851852 -CN1CCN(CCN(C)N(N=Cc2ccccc2)N2CCN(C)CC2)CC1,"[0.44937998218181824, 0.17985000000000062, 0.22714285714285717, 0.7945777777777787]",0.3252032520325203 -CN1CCN(CCC(=O)N(F)S(=O)(=O)N([O-])P=O)CC1,"[0.31530008790881814, 0.014716666666666675, 0.7450000000000001, 0.31378111111111145]",0.26605504587155965 -CN(C)S(=O)(=O)c1ccc2c(NCC(=N)N)cccc2c1,"[0.24580317216969685, 0.322995, 0.7091428571428572, 0.5024955555555558]",0.3148148148148148 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCC(O)ON=N)c1ccccc1S2,"[0.5457021154181821, 0.6673783333333337, 0.7360714285714286, 0.6868366666666669]",0.5841584158415841 -CO[NH2+]N(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCN(C)CC1)c1ccccc1S2,"[0.7247832067881517, 0.2828333333333336, 0.5209999999999999, 0.9092577777777782]",0.5871559633027523 -CN(C)c1ccc2c(c1)C(=C[NH3+])c1ccccc1S2,"[0.13366877564875754, 0.5580500000000002, 0.22057142857142858, 0.4589011111111115]",0.4479166666666667 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)N[O-])cc32)CC1,"[0.709554564557303, 0.5572166666666668, 0.5639285714285714, 0.9343500000000008]",0.8602150537634409 -CN(CCS(=O)(=O)N[N+](=O)[O-])S(=O)(=O)c1ccc2c(Br)cccc2c1,"[0.6846992099030305, 0.30565000000000014, 0.9049285714285714, 0.6153411111111113]",0.2459016393442623 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH+](N)[O-])cc32)CC1,"[0.7580944902666668, 0.2520500000000003, 0.6955714285714286, 0.9567322222222229]",0.8421052631578947 -CN1CCN(C=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[NH3+])cc32)CC1,"[0.5822464983639091, 0.3442, 0.5107142857142857, 0.7888100000000006]",0.6907216494845361 -CN(C)S(=O)(=O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1,"[0.2545725062787881, 0.02923333333333337, 0.8421428571428572, 0.27853333333333363]",0.22935779816513763 -CNS(=O)(=O)c1ccc2c(c1)C(=CCF)c1ccccc1S2,"[0.33346969366060597, 0.6600833333333337, 0.3297857142857143, 0.514516666666667]",0.5154639175257731 -CN(C)S(=O)(=O)c1ccc2ccccc2c1,"[0.030505150472727265, 0.43168333333333336, 0.267, 0.27578666666666707]",0.3870967741935484 -CN1CCN(CCN(C)N=Cc2ccccc2NN)CC1,"[0.19764210555151507, 0.16421666666666698, 0.4295, 0.5379233333333338]",0.36792452830188677 -CN1CCN(CCN(C)S(=O)(=O)c2ccccc2)CC1,"[0.2186396908363637, 0.1757500000000001, 0.3132857142857143, 0.44660888888888955]",0.46875 -CN1CCN(CCN(Br)N2CCN(NCCc3ccc4ccccc4c3)CC2)CC1,"[0.7551838097575757, 0.4631333333333334, 0.20164285714285718, 0.9818966666666673]",0.33076923076923076 -O=C(OCl)N(CF)S(=O)(=O)C=C1c2ccccc2Sc2ccc([O-])cc21,"[0.5726298299997271, 0.6605333333333337, 0.6195714285714286, 0.5844422222222222]",0.4017857142857143 -CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1,"[0.1486493224242424, 0.2960166666666666, 0.2901428571428572, 0.30786444444444483]",0.3333333333333333 -CN1CCN(CCN(S(=O)(=O)c2ccccc2)S(=O)(=O)N(C)C)CC1,"[0.5004228706424242, 0.03851666666666709, 0.5802857142857143, 0.6319733333333342]",0.45714285714285713 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCN=N)c1ccccc1S2,"[0.4062915720727274, 0.7273616666666672, 0.5256428571428572, 0.610816666666667]",0.6344086021505376 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(N)cc32)CC1,"[0.38235429939393945, 0.7171000000000003, 0.23214285714285715, 0.7450266666666674]",0.7362637362637363 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(NC(=N)N)cc32)CC1,"[0.5096930814060608, 0.6709616666666668, 0.4884285714285714, 0.8686311111111119]",0.6767676767676768 -CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)[O-])cc21,"[0.32436987541790907, 0.7035166666666671, 0.4317142857142857, 0.5341755555555561]",0.5531914893617021 -CC=C1c2ccccc2Sc2ccc([O-])cc21,"[0.04258669561184848, 0.6960666666666669, 0.1647142857142857, 0.32451111111111147]",0.4105263157894737 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCCN=N)c1ccccc1S2,"[0.4487632389333335, 0.792378333333334, 0.5256428571428572, 0.662116666666667]",0.6666666666666666 -CN1CCN(CCN(Br)CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.7488071792845756, 0.7343166666666671, 0.23414285714285715, 0.9176222222222227]",0.6407766990291263 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN)c1ccccc1S2,"[0.46086904081212143, 0.3380666666666669, 0.7362142857142857, 0.6444288888888892]",0.5816326530612245 -CN1CCN(CCN(Br)c2ccccc2)CC1,"[0.21843654466666662, 0.4250500000000001, 0.06942857142857144, 0.4072444444444449]",0.3673469387755102 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.7156228234060606, 0.26016666666666693, 0.7825000000000001, 0.9016066666666672]",0.8210526315789474 -CC(=CCCN1CC=C(C)C1)CN(C)CCN1CCN(C)CC1,"[0.28876968833939387, 0.37731666666666674, 0.09257142857142858, 0.666722222222223]",0.2711864406779661 -CN1CCN(CCN(Br)C2CN(NCc3ccccc3)C2)CC1,"[0.473190327260606, 0.28911666666666663, 0.17850000000000002, 0.6468077777777784]",0.3130434782608696 -CN1CCN(CCC=C2c3ccccc3Sc3ccc([O-])cc32)CC1,"[0.3822838119269999, 0.6323333333333335, 0.211, 0.689844444444445]",0.7362637362637363 -CN(C)S(=O)(=O)N(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.7968284306787882, 0.6437000000000005, 0.534, 0.7840955555555558]",0.5339805825242718 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"[0.6611215732363636, 0.6617833333333337, 0.31328571428571433, 0.9279200000000007]",1.0 -CCCC=C1c2ccccc2Sc2ccc(N(C)C)cc21,"[0.21254385052121216, 0.9915000000000007, 0.023142857142857146, 0.5924555555555562]",0.5263157894736842 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)[O-])cc32)CC1,"[0.6640669917330604, 0.6397833333333337, 0.47800000000000004, 0.8995088888888897]",0.8888888888888888 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CCNON)c1ccccc1S2,"[0.46086904081212143, 0.4546833333333334, 0.6047142857142856, 0.6470433333333337]",0.6145833333333334 -CCCC=C1c2ccccc2Sc2ccc(S(=O)(=O)N([O-])O)cc21,"[0.4153109805209391, 0.7934500000000005, 0.5762142857142857, 0.5908033333333339]",0.5833333333333334 -CN1CCN(CC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(N)[NH2+][O-])cc32)CC1,"[0.6731511565454545, 0.1951500000000003, 0.7825000000000001, 0.8503066666666672]",0.7171717171717171 -CN([NH2+][O-])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.5093384790545454, 0.18848333333333356, 0.8337142857142857, 0.6567066666666668]",0.5643564356435643 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)S[O-])cc32)CC1,"[0.760952055369424, 0.6865833333333339, 0.47800000000000004, 0.9550800000000006]",0.8602150537634409 -O=C(OCl)N(CF)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,"[0.36643315290909095, 0.49271666666666675, 0.7629999999999999, 0.2826688888888889]",0.17094017094017094 -CN([NH2+][O-])c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.23057120521212127, 0.25233333333333335, 0.5898571428571429, 0.478597777777778]",0.3942307692307692 -CN1CCN(CCN(C)N(C)N=Cc2ccccc2)CC1,"[0.19462619958787872, 0.25775000000000026, 0.18085714285714286, 0.5374000000000007]",0.3942307692307692 -CN(C)c1ccc2c(c1)C(=C[NH2+][O-])c1ccccc1S2,"[0.17908586100606058, 0.5279333333333335, 0.3065, 0.48561555555555586]",0.43434343434343436 -CN1CCN(CCN(Br)N2CCN(c3ccc4ccccc4c3)CC2)CC1,"[0.6247529032121212, 0.5393500000000001, 0.11571428571428573, 0.8589333333333341]",0.35537190082644626 -CN(N=N)S(=O)(=O)c1ccc2c(c1)C(=CN=N)c1ccccc1S2,"[0.4062153535030303, 0.7729733333333336, 0.7842857142857144, 0.5481133333333336]",0.504950495049505 -CN1CCN(CCS(=O)(=O)N([O-])P=O)CC1,"[0.1304625368785151, 0.011683333333333453, 0.5999285714285715, 0.22818111111111147]",0.29292929292929293 -N=C(N)N([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCN1CCCCC1)c1ccccc1S2,"[0.7034465340603333, 0.7234783333333339, 0.8110714285714286, 0.9255544444444447]",0.6320754716981132 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(C[O-])cc32)CC1,"[0.42475547878760594, 0.5967833333333336, 0.211, 0.7371555555555562]",0.7127659574468085 -CN1CCN(CCONN(C)S(=O)(=O)c2ccccc2)CC1,"[0.3125967019030303, 0.08178333333333372, 0.4651428571428572, 0.49350555555555614]",0.4411764705882353 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N([O-])C(=N)N)cc32)CC1,"[0.7489341068845757, 0.5170616666666668, 0.8342142857142858, 0.9660655555555563]",0.8041237113402062 -Cc1ccc(S(=O)(=O)N(C)Cl)cc1[N+]([O-])C(=O)N(O)F,"[0.3060647646060605, 0.37240333333333336, 0.7634285714285713, 0.3030144444444446]",0.19298245614035087 -CN([O-])S(=O)(=O)c1ccc2c(c1)C(=CCCC=N)c1ccccc1S2,"[0.4486927514663941, 0.7718283333333339, 0.6020714285714285, 0.671327777777778]",0.5816326530612245 -CN1CCC(CN(C)S(=O)(=O)c2ccc3c(Br)cccc3c2)CC1,"[0.5608071547757576, 0.6774333333333337, 0.2901428571428572, 0.6853866666666673]",0.35714285714285715 -CN(C)c1ccc2c(c1)C(=C[NH+]([O-])C(=N)N)c1ccccc1S2,"[0.30642464301818195, 0.397095, 0.5757857142857142, 0.6072977777777779]",0.4056603773584906 -CN1CCN(CCNN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,"[0.4156898396121211, 0.28538333333333343, 0.39921428571428574, 0.6759611111111118]",0.5294117647058824 -CN([NH3+])S(=O)(=O)c1ccc2c(c1)C(=CCC[NH2+][O-])c1ccccc1S2,"[0.4639213936972424, 0.2186000000000002, 0.7477857142857144, 0.6299922222222225]",0.5816326530612245 -CN(C)S(=O)(=O)c1ccc2c(c1)C(=CBr)c1ccccc1S2,"[0.5150452508727272, 0.7809333333333338, 0.267, 0.5987311111111114]",0.6222222222222222 -Cc1ccc2c(c1)C(=CCC[N+](=O)[O-])c1ccccc1S2,"[0.21843136278787886, 0.8430200000000005, 0.30814285714285716, 0.5033488888888892]",0.46464646464646464 diff --git a/results/thiotixene/statistics.csv b/results/thiotixene/statistics.csv deleted file mode 100644 index 47db9cc..0000000 --- a/results/thiotixene/statistics.csv +++ /dev/null @@ -1,101 +0,0 @@ -## Argenomic Statistics File: 2020-07-24 16:30:05.870188 -0,0.5454545454545454,0.40186854819934603,0.06776563732591279,0.21333333333333335 -1,0.5454545454545454,0.39750520473263384,0.07636243414674586,0.2866666666666667 -2,0.5454545454545454,0.3884208484414967,0.09273555289090582,0.3466666666666667 -3,0.5471698113207547,0.3934301492444617,0.0909586930828033,0.3466666666666667 -4,0.5471698113207547,0.3887498551609155,0.09561583730885724,0.37333333333333335 -5,0.5471698113207547,0.3822906578923518,0.09753835522426799,0.4066666666666667 -6,0.5490196078431373,0.381776713069425,0.09920787517780223,0.41333333333333333 -7,0.5490196078431373,0.38235222963814175,0.10114403152013067,0.42 -8,0.5490196078431373,0.38787718309532665,0.0989102167046884,0.42 -9,0.5490196078431373,0.39206470998948706,0.09907431752216982,0.42 -10,0.5631067961165048,0.39316591508857496,0.09960250015643426,0.42 -11,0.5631067961165048,0.3888931535822936,0.09925144576415645,0.44 -12,0.5631067961165048,0.38997366404175626,0.09969974515048119,0.44 -13,0.5631067961165048,0.39216072150769077,0.10022893422664328,0.44 -14,0.5631067961165048,0.39731548019305446,0.09837734522434248,0.4533333333333333 -15,0.5631067961165048,0.39554463519560645,0.09916834128720779,0.46 -16,0.5631067961165048,0.39559853832090963,0.09911389836062862,0.46 -17,0.5631067961165048,0.3983292623769672,0.09831343254733176,0.4666666666666667 -18,0.5631067961165048,0.39992270843695277,0.09722151995485011,0.4666666666666667 -19,0.5631067961165048,0.3950672228400675,0.099616092372031,0.4866666666666667 -20,0.5631067961165048,0.3974357416643248,0.09923872898585477,0.4866666666666667 -21,0.5631067961165048,0.3986229427206278,0.09930785901638002,0.4866666666666667 -22,0.5631067961165048,0.39921460802394515,0.09914350944339576,0.4866666666666667 -23,0.5631067961165048,0.3994107454884146,0.09932409100211764,0.4866666666666667 -24,0.5631067961165048,0.3958612283583128,0.10100100240247831,0.5 -25,0.5631067961165048,0.39335387923561427,0.10150835641687245,0.5133333333333333 -26,0.5631067961165048,0.3913940155977797,0.10245503654447771,0.52 -27,0.5631067961165048,0.39186474296124474,0.10215232644828179,0.52 -28,0.5631067961165048,0.39310109694578177,0.10160648670473714,0.5266666666666666 -29,0.5631067961165048,0.3939655934556878,0.10191872229454498,0.5266666666666666 -30,0.5754716981132075,0.39480432861036313,0.10281640770492435,0.5266666666666666 -31,0.5754716981132075,0.3941610875394236,0.10242068030699747,0.5333333333333333 -32,0.6057692307692307,0.3934332836172275,0.1051315556495716,0.54 -33,0.6057692307692307,0.39397183293500865,0.1048527486746043,0.54 -34,0.6057692307692307,0.39535682367649144,0.10656106308748593,0.54 -35,0.6057692307692307,0.3961432108866158,0.10719013129887323,0.54 -36,0.6057692307692307,0.39652104361596957,0.10769941216599797,0.54 -37,0.6057692307692307,0.3962960987647722,0.10699174162105358,0.5466666666666666 -38,0.6057692307692307,0.39726728549453677,0.10803211881193706,0.5466666666666666 -39,0.6057692307692307,0.3976100639051506,0.10774952791267277,0.5466666666666666 -40,0.6057692307692307,0.3990821879589685,0.10847996263821742,0.5466666666666666 -41,0.6057692307692307,0.39919100710523614,0.1082826774424211,0.5466666666666666 -42,0.6057692307692307,0.40008424518095687,0.10826084928681506,0.5466666666666666 -43,0.6057692307692307,0.400718536718142,0.1086851945633369,0.5466666666666666 -44,0.6057692307692307,0.40132722470517884,0.10911384112289878,0.5466666666666666 -45,0.6057692307692307,0.40230279921016504,0.10891169186870858,0.5466666666666666 -46,0.6057692307692307,0.4027852875408173,0.10859547732737651,0.5466666666666666 -47,0.6057692307692307,0.39926470161208816,0.11142806721855367,0.56 -48,0.6057692307692307,0.3952652224234536,0.11678689009530184,0.5666666666666667 -49,0.6057692307692307,0.39552963853472567,0.11677591009563697,0.5666666666666667 -50,0.6057692307692307,0.39636325614799345,0.11213605520260674,0.5733333333333334 -51,0.6057692307692307,0.39804558420294783,0.11364679133377913,0.5733333333333334 -52,0.6476190476190476,0.3993890426891848,0.11479999952258658,0.5733333333333334 -53,0.6476190476190476,0.40028895753584437,0.11551828229804252,0.5733333333333334 -54,0.6868686868686869,0.4027833479186975,0.11919853388709166,0.5733333333333334 -55,0.6868686868686869,0.4037306330631,0.11945785578056795,0.5733333333333334 -56,0.6868686868686869,0.4042227722579602,0.11949282600881393,0.5733333333333334 -57,0.8478260869565217,0.40819324752860137,0.12817766786261708,0.5733333333333334 -58,1.0,0.41253240662358404,0.14065714723082165,0.5733333333333334 -59,1.0,0.42237259234133095,0.15224512907883933,0.5733333333333334 -60,1.0,0.42824186341034354,0.16039017395119928,0.5733333333333334 -61,1.0,0.4344941433550404,0.16814888986575222,0.5733333333333334 -62,1.0,0.4387621972097144,0.1713472576059165,0.5733333333333334 -63,1.0,0.44292789774316754,0.17200894544714598,0.5733333333333334 -64,1.0,0.44968668390903777,0.17390279985494242,0.5733333333333334 -65,1.0,0.4599853375519057,0.17672587777254695,0.5733333333333334 -66,1.0,0.46284688843495264,0.17862256754683822,0.5733333333333334 -67,1.0,0.4686681200098308,0.1832364579478343,0.5733333333333334 -68,1.0,0.4720846170003583,0.18586008582756489,0.5733333333333334 -69,1.0,0.4769171007303113,0.19002318299607138,0.5733333333333334 -70,1.0,0.4816647233355052,0.191834499902356,0.5733333333333334 -71,1.0,0.4807843661679074,0.1941057865158786,0.58 -72,1.0,0.48147623231504033,0.1941110833481703,0.58 -73,1.0,0.4843819681251858,0.1946547459724187,0.58 -74,1.0,0.48692436615165524,0.19586491788407603,0.58 -75,1.0,0.4874758580824575,0.19606794479943443,0.58 -76,1.0,0.492297855310049,0.19657225322018554,0.58 -77,1.0,0.4924673933938823,0.19660176743157193,0.58 -78,1.0,0.4958929127969363,0.19975270156294012,0.58 -79,1.0,0.49716956818302466,0.1992221525291152,0.58 -80,1.0,0.5002221767075888,0.196499236868636,0.58 -81,1.0,0.5003004918477126,0.1964451285861454,0.58 -82,1.0,0.5027579598265217,0.1986382941873354,0.58 -83,1.0,0.5030466698227087,0.19907810781327023,0.58 -84,1.0,0.5091247402975789,0.1997406274682614,0.58 -85,1.0,0.5091247402975789,0.1997406274682614,0.58 -86,1.0,0.5096337289870027,0.20013563803571868,0.58 -87,1.0,0.5101663437657284,0.19960015207314866,0.58 -88,1.0,0.5104098660723717,0.19929527881794928,0.58 -89,1.0,0.5109376408993505,0.19928128582195329,0.58 -90,1.0,0.5136596941114414,0.19766257402772558,0.58 -91,1.0,0.5169004764355686,0.1956475641475119,0.58 -92,1.0,0.5188190066157412,0.19652232692789173,0.58 -93,1.0,0.5189012936079712,0.19650895746096933,0.58 -94,1.0,0.5206284628192898,0.1967316688093199,0.58 -95,1.0,0.5219156086955306,0.19664097913122458,0.58 -96,1.0,0.5219930822136735,0.19661047929365788,0.58 -97,1.0,0.5241466007090833,0.1947161849222255,0.58 -98,1.0,0.5249326665744571,0.1945476121486329,0.58 -99,1.0,0.5263028057027322,0.19574077768246512,0.58 From 23d7d60f9c68e62666090718e9fa52ee90675e66 Mon Sep 17 00:00:00 2001 From: Jonas Verhellen Date: Wed, 5 Aug 2020 08:36:55 +0200 Subject: [PATCH 3/6] bag test --- tests/test_assumptions.py | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 tests/test_assumptions.py diff --git a/tests/test_assumptions.py b/tests/test_assumptions.py new file mode 100644 index 0000000..8367c3b --- /dev/null +++ b/tests/test_assumptions.py @@ -0,0 +1,12 @@ +import pytest +from dask import bag as db + + +def test_bag_sequence_order(): + ''' + Tests the order of the dask bag. + See https://stackoverflow.com/questions/56177374/does-dask-bag-from-sequence-preserve-order + ''' + bag = db.from_sequence([1,2,3,4,5]) + square = lambda i: i**2 + assert bag.map(square).compute() == [i**2 for i in [1,2,3,4,5]] From 0fc02769552df1d1d66575f29b419aced166429d Mon Sep 17 00:00:00 2001 From: Jonas Verhellen Date: Wed, 5 Aug 2020 12:28:33 +0200 Subject: [PATCH 4/6] cvt centroids are cached for later use --- README.md | 4 +- argenomic/infrastructure.py | 25 ++++-- data/cvt/cache_4_25000.csv | 150 ++++++++++++++++++++++++++++++++++++ 3 files changed, 170 insertions(+), 9 deletions(-) create mode 100644 data/cvt/cache_4_25000.csv diff --git a/README.md b/README.md index 3cbf6d3..106017e 100644 --- a/README.md +++ b/README.md @@ -5,7 +5,7 @@ ## Description -Argenomic is an open-source implementation of an illumination algorithm for optimization of small organic molecules. Argenomic provides a holistic overview of how high-performing molecules are distributed throughout a search space. This novel approach produces potent but qualitatively different molecules, illuminates the distribution of optimal solutions, and improves search efficiency compared to both machine learning and traditional genetic algorithm approaches. This implementation is based on an open-source, [graph-based genetic algorithm](https://github.com/jensengroup/GB-GA) for molecular optimisation, and influenced by state-of-the-art concepts from [soft robot design](https://github.com/resibots/pymap_elites). For more information, see the accompanying [blog post](https://jonas-verhellen.github.io/posts/2020/07/argenomic/). +Argenomic is an open-source implementation of an illumination algorithm for optimization of small organic molecules. Argenomic provides a holistic overview of how high-performing molecules are distributed throughout a search space. This novel approach produces potent but qualitatively different molecules, illuminates the distribution of optimal solutions, and improves search efficiency compared to both machine learning and traditional genetic algorithm approaches. This implementation is based on an open-source, [graph-based genetic algorithm](https://github.com/jensengroup/GB-GA) for molecular optimisation, and influenced by state-of-the-art concepts from [soft robot design](https://github.com/resibots/pymap_elites). For more information, see the accompanying [blog post](https://jonas-verhellen.github.io/posts/2020/07/argenomic/).

@@ -17,7 +17,7 @@ Argenomic is an open-source implementation of an illumination algorithm for opti After installing the software and running the tests, a basic usage example of argenomic (i.e. the rediscovery of Thiotixene) can be called upon in the following manner: ``` -python3 illuminate.py configuration_file=./configuration/config.yaml generations=100 +python3 illuminate.py generations=100 ``` ### Installing diff --git a/argenomic/infrastructure.py b/argenomic/infrastructure.py index ca1a626..c7f7136 100644 --- a/argenomic/infrastructure.py +++ b/argenomic/infrastructure.py @@ -36,13 +36,19 @@ def update(self, fitness, molecule, descriptor): class archive: def __init__(self, archive_config, descriptor_config) -> None: self.archive_size = archive_config.size - kmeans = KMeans(n_clusters=self.archive_size) - kmeans = kmeans.fit(np.random.rand(archive_config.accuracy, len(descriptor_config.properties))) - self.cvt_centers = kmeans.cluster_centers_ + self.archive_accuracy = archive_config.accuracy + self.archive_dimensions = len(descriptor_config.properties) + self.cache_string = "cache_{}_{}.csv".format(self.archive_dimensions, self.archive_accuracy) + self.cvt_location = hydra.utils.to_absolute_path("data/cvt/" + self.cache_string) + if os.path.isfile(self.cvt_location): + self.cvt_centers = np.loadtxt(self.cvt_location) + else: + kmeans = KMeans(n_clusters=self.archive_size) + kmeans = kmeans.fit(np.random.rand(archive_config.accuracy, self.archive_dimensions)) + self.cvt_centers = kmeans.cluster_centers_ + np.savetxt(self.cvt_location, self.cvt_centers) self.cvt = KDTree(self.cvt_centers, metric='euclidean') self.elites = [elite(index, cvt_center) for index, cvt_center in enumerate(self.cvt_centers, start=0)] - with open('statistics.csv', 'w') as file: - file.close() return None def cvt_index(self, descriptor: List[float]) -> int: @@ -76,8 +82,13 @@ def store_statistics(self, generation: float) -> None: elites_smiles, elites_descriptors, elites_fitnesses = self.elites_data() fractional_size = len(elites_smiles)/self.archive_size statistics = [generation, np.max(elites_fitnesses), np.mean(elites_fitnesses), np.std(elites_fitnesses), fractional_size] - with open('statistics.csv', 'a') as file: - csv.writer(file).writerow(statistics) + if os.path.isfile('statistics.csv'): + with open('statistics.csv', 'a') as file: + csv.writer(file).writerow(statistics) + file.close() + else: + with open('statistics.csv', 'w') as file: + file.close() print('Generation: {}, Size: {:.2f}'.format(statistics[0], statistics[4])) print('Fitness Max: {:.7f}, Mean: {:.7f}, Std: {:.7f}'.format(statistics[1], statistics[2], statistics[3])) return None diff --git a/data/cvt/cache_4_25000.csv b/data/cvt/cache_4_25000.csv new file mode 100644 index 0000000..4b7ed5f --- /dev/null +++ b/data/cvt/cache_4_25000.csv @@ -0,0 +1,150 @@ +3.283371108993892173e-01 1.017314825149346347e-01 5.399013462314135037e-01 6.704908724489528904e-01 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8.817190909586778425e-01 1.152941748460463156e-01 +8.339682643792056815e-01 9.099831968300005069e-01 4.202411483111595514e-01 5.984754026773507762e-01 +8.918892133904419151e-01 1.840082606616665339e-01 3.197246858757522570e-01 6.265677770514932465e-01 +3.678775479078901234e-01 6.832224466093459458e-01 4.930872455502863794e-01 3.452511460624972939e-01 +9.018582075724408398e-01 7.193963831064589254e-01 2.194910199498036341e-01 5.652302268285429587e-01 +6.054936311417280503e-01 1.043783630447979727e-01 1.442975704357812305e-01 4.636967578377475530e-01 +8.064757378621897344e-01 5.519808685936749004e-01 1.189653599630107750e-01 8.773807927382392124e-01 +8.809955408157537082e-01 1.602162244497001842e-01 5.726414964569723764e-01 4.625086785433245584e-01 +4.194498240258135446e-01 1.489612264622015569e-01 1.587091416189573834e-01 6.949778336306334792e-01 +8.346031045260395853e-01 1.834026936693320398e-01 9.014051457715279714e-01 6.463789960652353006e-01 +6.120193770007540390e-01 1.925264077001808682e-01 3.709464888386003745e-01 1.076743045548119726e-01 +1.721197924315966965e-01 5.714575255301477252e-01 8.673713453598199674e-01 4.494081474247360042e-01 +1.362970183740253582e-01 1.917706298784676022e-01 6.415864635305799091e-01 1.156967968597381047e-01 From 3a80da1c8bdb275b8de3bc5a584d1a61f7cabc37 Mon Sep 17 00:00:00 2001 From: Jonas Verhellen Date: Wed, 5 Aug 2020 14:00:14 +0200 Subject: [PATCH 5/6] added updated version of the environment --- environment.yml | 36 ++++++++++++++++++++++++++++++------ 1 file changed, 30 insertions(+), 6 deletions(-) diff --git a/environment.yml b/environment.yml index 197e835..66ca998 100644 --- a/environment.yml +++ b/environment.yml @@ -1,25 +1,35 @@ name: argenomic-stable channels: - - conda-forge - anaconda + - conda-forge - defaults dependencies: - _libgcc_mutex=0.1=main - attrs=19.3.0=py_0 - blas=1.0=mkl + - bokeh=2.1.1=py37hc8dfbb8_0 - boost=1.72.0=py37h9de70de_0 - boost-cpp=1.72.0=h7b93d67_1 - bzip2=1.0.8=h516909a_2 - - ca-certificates=2020.6.24=0 + - ca-certificates=2020.6.20=hecda079_0 - cairo=1.16.0=h3fc0475_1005 - - certifi=2020.6.20=py37_0 + - certifi=2020.6.20=py37hc8dfbb8_0 + - click=7.1.2=pyh9f0ad1d_0 + - cloudpickle=1.5.0=py_0 + - cytoolz=0.10.1=py37h516909a_0 + - dask=2.22.0=py_0 + - dask-core=2.22.0=py_0 + - distributed=2.22.0=py37hc8dfbb8_0 - fontconfig=2.13.1=h1056068_1002 - freetype=2.10.2=he06d7ca_0 + - fsspec=0.8.0=py_0 - glib=2.65.0=h3eb4bd4_0 + - heapdict=1.0.1=py_0 - icu=67.1=he1b5a44_0 - importlib-metadata=1.7.0=py37_0 - importlib_metadata=1.7.0=0 - intel-openmp=2020.1=217 + - jinja2=2.11.2=pyh9f0ad1d_0 - joblib=0.15.1=py_0 - jpeg=9d=h516909a_0 - ld_impl_linux-64=2.33.1=h53a641e_7 @@ -35,24 +45,29 @@ dependencies: - libwebp-base=1.1.0=h516909a_3 - libxcb=1.13=h14c3975_1002 - libxml2=2.9.10=h72b56ed_1 + - locket=0.2.0=py_2 - lz4-c=1.9.2=he1b5a44_1 + - markupsafe=1.1.1=py37h8f50634_1 - mkl=2020.1=217 - mkl-service=2.3.0=py37he904b0f_0 - mkl_fft=1.1.0=py37h23d657b_0 - mkl_random=1.1.1=py37h0573a6f_0 - more-itertools=8.4.0=py_0 + - msgpack-python=1.0.0=py37h99015e2_1 - ncurses=6.2=he6710b0_1 - numpy=1.18.5=py37ha1c710e_0 - numpy-base=1.18.5=py37hde5b4d6_0 - olefile=0.46=py_0 - - openssl=1.1.1g=h7b6447c_0 + - openssl=1.1.1g=h516909a_1 - packaging=20.4=py_0 - pandas=1.0.5=py37h0573a6f_0 + - partd=1.1.0=py_0 - pcre=8.44=he1b5a44_0 - pillow=7.2.0=py37h718be6c_0 - pip=20.1.1=py37_1 - pixman=0.38.0=h516909a_1003 - pluggy=0.13.1=py37_0 + - psutil=5.7.2=py37h8f50634_0 - pthread-stubs=0.4=h14c3975_1001 - py=1.9.0=py_0 - pycairo=1.19.1=py37h01af8b0_3 @@ -68,9 +83,14 @@ dependencies: - scipy=1.5.0=py37h0b6359f_0 - setuptools=47.3.1=py37_0 - six=1.15.0=py_0 + - sortedcontainers=2.2.2=pyh9f0ad1d_0 - sqlite=3.32.3=h62c20be_0 + - tblib=1.6.0=py_0 - threadpoolctl=2.1.0=pyh5ca1d4c_0 - tk=8.6.10=hbc83047_0 + - toolz=0.10.0=py_0 + - tornado=6.0.4=py37h8f50634_1 + - typing_extensions=3.7.4.2=py_0 - wcwidth=0.2.5=py_0 - wheel=0.34.2=py37_0 - xorg-kbproto=1.0.7=h14c3975_1002 @@ -85,12 +105,16 @@ dependencies: - xorg-xextproto=7.3.0=h14c3975_1002 - xorg-xproto=7.0.31=h14c3975_1007 - xz=5.2.5=h7b6447c_0 + - yaml=0.2.5=h516909a_0 + - zict=2.0.0=py_0 - zipp=3.1.0=py_0 - zlib=1.2.11=h7b6447c_3 - zstd=1.4.4=h6597ccf_3 - pip: - - omegaconf==2.0.0 + - antlr4-python3-runtime==4.8 + - hydra-core==1.0.0rc2 + - importlib-resources==3.0.0 + - omegaconf==2.0.1rc11 - pyyaml==5.3.1 - - typing-extensions==3.7.4.2 prefix: /home/jonas/anaconda3/envs/argenomic-stable From 975351becb84c2522acaf682b91681bfc6b22d30 Mon Sep 17 00:00:00 2001 From: Jonas Verhellen <32571076+Jonas-Verhellen@users.noreply.github.com> Date: Wed, 5 Aug 2020 22:09:31 +0200 Subject: [PATCH 6/6] Update illuminate.py Aesthetics --- illuminate.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/illuminate.py b/illuminate.py index 834f580..001d5bc 100644 --- a/illuminate.py +++ b/illuminate.py @@ -1,5 +1,4 @@ import hydra -import omegaconf import pandas as pd from typing import List, Tuple @@ -14,7 +13,7 @@ from argenomic.infrastructure import archive, arbiter class illumination: - def __init__(self, config: omegaconf.DictConfig) -> None: + def __init__(self, config) -> None: self.data_file = config.data_file self.batch_size = config.batch_size self.initial_size = config.initial_size @@ -78,7 +77,7 @@ def unique_molecules(molecules: List[Chem.Mol]) -> List[Chem.Mol]: @hydra.main(config_path="configuration", config_name="config.yaml") -def launch(config: omegaconf.DictConfig) -> None: +def launch(config) -> None: print(config.pretty()) current_instance = illumination(config) current_instance()