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1. sPhysNet-Taut sPhysNet-Taut Public

   Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via Siamese Neural Network

   Python 9 1

2. MolGpKa MolGpKa Public

   Forked from Xundrug/MolGpKa

   The graph-convolutional neural network for pka prediction

   Python

3. AA-Score-Tool AA-Score-Tool Public

   Forked from Xundrug/AA-Score-Tool

   a tool for protein-ligand binding affinity prediction

   Python

4. MolSolv MolSolv Public

   Forked from Xundrug/MolSolv

   a machine learning model for small molecular solvation energy prediction

   Python

5. MolTaut MolTaut Public

   Forked from Xundrug/MolTaut

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

   Python

6. tox24_challenge_submission_yingkai_lab tox24_challenge_submission_yingkai_lab Public

   submission from yingkai lab in the tox24 challenge

   Jupyter Notebook 3 1