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InteractionGraphNet
InteractionGraphNet PublicInteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening
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SuperAtomicCharge
SuperAtomicCharge PublicOut-of-the-box Deep Learning Prediction of Atomic Partial Charges by Graph Representation and Transfer Learning
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Smiles2vec
Smiles2vec PublicForked from jedison-github/Smiles2vec
Proof of the concept implementation of smiles2vec paper
Jupyter Notebook 1
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nl_docking_benchmark
nl_docking_benchmark PublicHow Good Are Current Docking Programs at Nucleic acids-ligand Docking? a Comprehensive Evaluation
Python 1
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