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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 201 51

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

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

    Jupyter Notebook 63 18

  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

Repositories

Showing 9 of 9 repositories
  • alchemlyb Public

    the simple alchemistry library

    alchemistry/alchemlyb’s past year of commit activity
    Python 201 BSD-3-Clause 51 22 (6 issues need help) 4 Updated Dec 14, 2024
  • alchemical-best-practices Public

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

    alchemistry/alchemical-best-practices’s past year of commit activity
    Jupyter Notebook 63 CC-BY-4.0 18 32 2 Updated Dec 13, 2024
  • largescale-alchemy-best-practices Public
    alchemistry/largescale-alchemy-best-practices’s past year of commit activity
    TeX 3 CC-BY-4.0 0 15 0 Updated Oct 15, 2024
  • alchemtest Public

    the simple alchemistry test set

    alchemistry/alchemtest’s past year of commit activity
    Python 9 BSD-3-Clause 13 6 1 Updated Jul 3, 2024
  • flamel Public

    A free energy command line tool using alchemlyb

    alchemistry/flamel’s past year of commit activity
    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

    alchemistry/staged-recipes’s past year of commit activity
    Python 0 BSD-3-Clause 5,029 0 0 Updated May 27, 2022
  • soft-benchmarks Public

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

    alchemistry/soft-benchmarks’s past year of commit activity
    14 MIT 3 1 1 Updated Mar 8, 2019
  • fileformat Public

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

    alchemistry/fileformat’s past year of commit activity
    2 2 12 0 Updated Oct 27, 2016
  • benchmarkset Public

    Data sets (and discussion) for testing alchemical calculations

    alchemistry/benchmarkset’s past year of commit activity
    1 LGPL-3.0 0 0 0 Updated May 26, 2016

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