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MolGpKa Public
The graph-convolutional neural network for pka prediction
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AA-Score-Tool Public
a tool for protein-ligand binding affinity prediction
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MolTaut Public
MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
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MolSolv Public
a machine learning model for small molecular solvation energy prediction
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kripo Public
Forked from 3D-e-Chem/kripoCommand line tool to generate Kripo fingerprints from Protein Data Bank files.
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caviar-1 Public
Forked from jr-marchand/caviarProtein cavity identification and automatic subpocket decomposition
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