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1. Black-Friday Black-Friday Public

   Jupyter Notebook 2

2. BDAII/DDI BDAII/DDI Public

   Python 1

3. dgl-lifesci dgl-lifesci Public

   Forked from awslabs/dgl-lifesci

   Python package for graph neural networks in chemistry and biology

   Python

4. rdkit rdkit Public

   Forked from rdkit/rdkit

   The official sources for the RDKit library

   HTML

5. shap shap Public

   Forked from shap/shap

   A game theoretic approach to explain the output of any machine learning model.

   Jupyter Notebook

6. pharmai/plip pharmai/plip Public

   Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

   Python 471 107