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Pinned

  1. smee smee Public

    Differentiably evaluate energies using SMIRNOFF force fields

    Python 13 2

  2. descent descent Public

    Optimize classical force field parameters against reference data

    Python 5 2

  3. nagl nagl Public

    A playground for applying graph convolutional networks to molecules.

    Python 6 4

  4. absolv absolv Public

    Absolute solvation free energy calculations with OpenFF and OpenMM

    Python 12 2