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1. MolGpKa MolGpKa Public

   The graph-convolutional neural network for pka prediction

   Python 67 25

2. AA-Score-Tool AA-Score-Tool Public

   a tool for protein-ligand binding affinity prediction

   Python 34 14

3. EPB EPB Public

   Effective Polarizable Bond method

   Python 5 3

4. MolSolv MolSolv Public

   a machine learning model for small molecular solvation energy prediction

   Python 5 2

5. MolTaut MolTaut Public

   MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water

   Python 16 4