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    4 repositories

    • sgmmpdb

      Public
      A package to identify matched molecular pairs and use them to predict property changes. Forked to fix versioning issues.
      Python
      •
      Other
      •62•0•0•0•Updated Apr 16, 2024Apr 16, 2024

    • REINVENT4-DEPRECATED

      Public
      AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
      Python
      •
      Apache License 2.0
      •107•0•0•0•Updated Apr 12, 2024Apr 12, 2024

    • egnn-pytorch

      Public
      Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
      Python
      •
      MIT License
      •76•0•0•0•Updated Mar 14, 2024Mar 14, 2024

    • espsim

      Public
      Scoring of shape and ESP similarity with RDKit
      Jupyter Notebook
      •
      MIT License
      •48•0•0•0•Updated Mar 14, 2024Mar 14, 2024