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  1. GeminiMol GeminiMol Public

    Forked from Wang-Lin-boop/GeminiMol

    Incorporation of molecular conformational space shape similarity during training of molecular representation models and its application to virtual screening, target identification, and QSAR.

    Python 1

  2. AutoMD AutoMD Public

    Forked from Wang-Lin-boop/AutoMD

    Easy to get started with molecular dynamics simulation.

    Shell