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  1. Diffdock Diffdock Public

    all about performing docking using GPU enables diffdock

  2. Chemprop Chemprop Public

    reproducing chemprop results from publication and local testing with tox20 dataset

    Jupyter Notebook

  3. aimd_ana aimd_ana Public

    These codes analyze specific ab initial trajectories and compare them to outputs from Classical MD trajectories

    Fortran