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alchemistry.org

Advancing alchemical free energy calculations for small molecule design

Popular repositories

  1. alchemlyb alchemlyb Public

    the simple alchemistry library

    Python 179 48

  2. alchemical-best-practices alchemical-best-practices Public

    Best practice document for alchemical free energy calculations going to livecoms journal

    Jupyter Notebook 56 15

  3. flamel flamel Public

    A free energy command line tool using alchemlyb

    Python 15 3

  4. soft-benchmarks soft-benchmarks Public

    Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems

    14 3

  5. alchemtest alchemtest Public

    the simple alchemistry test set

    Python 9 12

  6. fileformat fileformat Public

    File formats for free energy calculations, molecular simulations, etc.

    2 2

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