diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf deleted file mode 100644 index 0e96d602..00000000 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf and /dev/null differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf index f9f1c708..4bed8fe0 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf differ diff --git a/physical_property/logP/analysis/logP_analysis2.py b/physical_property/logP/analysis/logP_analysis2.py index df06045b..02aa3735 100644 --- a/physical_property/logP/analysis/logP_analysis2.py +++ b/physical_property/logP/analysis/logP_analysis2.py @@ -14,7 +14,6 @@ from matplotlib import cm import joypy - # ============================================================================= # PLOTTING FUNCTIONS # ============================================================================= @@ -410,6 +409,14 @@ def create_molecular_error_distribution_plots(collection_df, directory_path, fil plt.savefig(directory_path + "/" + file_base_name +"_well_performing_methods.pdf") +def create_molecular_error_distribution_plots2(collection_df, directory_path, file_base_name): + + # Ridge plot using all predictions + ridge_plot(df=collection_df, by = "Molecule ID", column = "$\Delta$logP error (calc - exp)", figsize=(4, 6), colormap=cm.plasma) + plt.savefig(directory_path + "/" + file_base_name +"_all_methods.pdf") + plt.savefig(directory_path + "/" + file_base_name +"_well_performing_methods.pdf") + + def create_category_error_distribution_plots(collection_df, directory_path, file_base_name): # Ridge plot using all predictions @@ -529,12 +536,11 @@ def calculate_summary_statistics_of_top_methods_of_each_category(statistics_df, file_base_name="molecular_MAE_comparison_between_method_categories") # Create molecular error distribution ridge plots for all methods and a subset of well performing methods (found consistently in the top 15 across 4 metrics) - #well_performing_method_ids = ["4K631", "006AC", "43M66", "5W956", "847L9", "HC032", "7RS67", "D4406"] - well_performing_method_ids = ["Chemprop", "ClassicalGSG DB2", "ClassicalGSG DB3", "ClassicalGSG DB4", - "TFE MLR", "TFE-SM8-solvent-opt", "TFE-SM8-vacuum-opt"] - create_molecular_error_distribution_plots(collection_df=collection_data, + #well_performing_method_ids = ["Chemprop", "ClassicalGSG DB2", "ClassicalGSG DB3", "ClassicalGSG DB4", + # "TFE MLR", "TFE-SM8-solvent-opt", "TFE-SM8-vacuum-opt"] + create_molecular_error_distribution_plots2(collection_df=collection_data, directory_path=molecular_statistics_directory_path, - subset_of_method_ids=well_performing_method_ids, + #subset_of_method_ids=well_performing_method_ids, file_base_name="molecular_error_distribution_ridge_plot") # Compare method categories @@ -608,7 +614,7 @@ def calculate_summary_statistics_of_top_methods_of_each_category(statistics_df, # (found consistently in the top 10 across 4 metrics) #well_performing_method_ids = ["4K631", "006AC", "43M66", "5W956", "847L9", "HC032", "7RS67", "D4406"] well_performing_method_ids = ["Chemprop", "ClassicalGSG DB3", "COSMO-RS", - "MD (CGenFF/TIP3P)", "TFE MLR"] + "TFE-NHLBI-TZVP-QM", "TFE MLR"] create_molecular_error_distribution_plots(collection_df=collection_data, directory_path=molecular_statistics_directory_path, subset_of_method_ids=well_performing_method_ids,