GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
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Jan 7, 2023 - Jupyter Notebook
#
rdkit-chem
Here are 27 public repositories matching this topic...
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
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Mar 11, 2023 - Jupyter Notebook
deepwalk transformer rdkit label-prediction link-prediction gcn gcnn node2vec node-classification graph-prediction node2vec-embeddings rdkit-chem pygeometric gcnconv mlp-gcn gnn-xai
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Feb 24, 2024 - Jupyter Notebook
Root-mean-square deviation of atomic positions
macos linux cheminformatics cython protein-ligand-docking python3 rdkit-chem protein-binding-pocket protein-receptor-structures docking-programs
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Oct 6, 2023 - C
instantiate an RDKit web worker in a React context
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Oct 3, 2024 - TypeScript
Streamlit multipage app on rdKit Cheatsheet
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Jun 26, 2022 - Python
SMILE to Descriptors and Fingerprint Generators
cheminformatics cli-app rdkit molecular-descriptors rdkit-chem cheminfo cheminformatics-and-compchem
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Sep 4, 2023 - Python
X-Mol aims to provide the platform to explore the world of chemistry 🌎. It helps to understand the chemical structure in a better manner by interacting with the 3D chemical structure and also the nomenclature from SMILES 😊. The application also focuses on teaching the rules, examples, resources, test and certification to make base more strong 🏆
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Jan 21, 2023 - Python
Prediction of LogP from SMILES datasets of chemical molecules
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Nov 25, 2023 - Jupyter Notebook
A Windows GUI software for performing machine learning (ML) tasks in chemistry.
machine-learning gui chemistry pytorch gui-application educational rdkit organic-chemistry accord-net educational-software pytorch-implementation rdkit-chem torchsharp
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Oct 22, 2024 - C#
This is an introductory deep learning model which uses the Deepchem package. Lots of credit has to be given to the authors(Ramsundar B., Eastman P., Walters P., Pande V.) of the book "Deep Learning for the Life Sciences". This book has been a gold mine in terms of my exploration and journey in DeepLearning in the field of biochemistry.
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Dec 30, 2021 - Jupyter Notebook
ExPro aims to provide the platform were the student can learn, explore and test out by interacting related to bio informatics sequencing (Protein)🔬
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Jan 20, 2023 - Python
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Oct 1, 2022
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
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May 8, 2022 - Python
Modeling Organic Chemical Reactions using Machine Learning
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Oct 22, 2024 - Jupyter Notebook
This repository will help you to screen large library of molecules at early stage. This repo comprises 3 notebooks that split large sdf files into smaller sets that are easy to handle, similarity_check_rdkit that uses tanimoto coefficeient to screen the libraries against your target structure.
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Mar 19, 2024 - Jupyter Notebook
This project trains a Morgan Fingerprint model to predict lipophilicity.
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Nov 8, 2024 - Python
Search by SMILES of interest and highlight Scaffolds (Rs)
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Nov 23, 2024
This repo holds the code of the competition "Central Nervous System (CNS) drug development: drug screening and optimization".
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May 30, 2024 - Python
A graph neural network based on torch geometric for aqueous solubility prediction
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Aug 30, 2024 - Jupyter Notebook
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