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alchemistry.org

Advancing alchemical free energy calculations for small molecule design

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  1. alchemlyb alchemlyb Public

    the simple alchemistry library

    Python 210 51

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

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

    Jupyter Notebook 69 21

  3. soft-benchmarks soft-benchmarks Public

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

    14 3

  4. flamel flamel Public

    A free energy command line tool using alchemlyb

    Python 14 3

  5. alchemtest alchemtest Public

    the simple alchemistry test set

    Python 9 13

  6. largescale-alchemy-best-practices largescale-alchemy-best-practices Public

    TeX 3 1

Repositories

Showing 9 of 9 repositories
  • alchemical-best-practices Public

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

    Jupyter Notebook 69 CC-BY-4.0 21 33 4 Updated Feb 17, 2025
  • alchemtest Public

    the simple alchemistry test set

    Python 9 BSD-3-Clause 13 6 0 Updated Dec 20, 2024
  • alchemlyb Public

    the simple alchemistry library

    Python 210 BSD-3-Clause 51 22 (6 issues need help) 3 Updated Dec 18, 2024
  • largescale-alchemy-best-practices Public
    TeX 3 CC-BY-4.0 1 16 0 Updated Oct 15, 2024
  • flamel Public

    A free energy command line tool using alchemlyb

    Python 14 BSD-3-Clause 3 0 0 Updated Dec 11, 2022
  • staged-recipes Public Forked from conda-forge/staged-recipes

    A place to submit conda recipes before they become fully fledged conda-forge feedstocks

    Python 0 BSD-3-Clause 5,221 0 0 Updated May 27, 2022
  • soft-benchmarks Public

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

    14 MIT 3 1 1 Updated Mar 8, 2019
  • fileformat Public

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

    2 2 12 0 Updated Oct 27, 2016
  • benchmarkset Public

    Data sets (and discussion) for testing alchemical calculations

    1 LGPL-3.0 0 0 0 Updated May 26, 2016

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