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  1. RetroTRAE RetroTRAE Public

    Retrosynthetic prediction with Atom Environments

    Python 36 8

  2. MolForge MolForge Public

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  4. smina smina Public

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  5. AMBER-Umbrella_COM_restraint_tutorial AMBER-Umbrella_COM_restraint_tutorial Public

    Forked from callumjd/AMBER-Umbrella_COM_restraint_tutorial

    Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane

    Python 1

  6. dgl-lifesci dgl-lifesci Public

    Forked from awslabs/dgl-lifesci

    Python package for graph neural networks in chemistry and biology

    Python

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