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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 121 14

  2. gufe gufe Public

    grand unified free energy by OpenFE

    Python 27 7

  3. ExampleNotebooks ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    Jupyter Notebook 29 4

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 31 11

  5. kartograf kartograf Public

    This is an package contains tools for setting up hybrid-topology FE calculations

    Python 19 2

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 37 12

Repositories

Showing 10 of 31 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 121 MIT 14 140 17 Updated Jun 19, 2024
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 27 MIT 7 66 15 Updated Jun 17, 2024
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 1 MIT 0 8 1 Updated Jun 17, 2024
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor’s past year of commit activity
    Jupyter Notebook 7 MIT 0 9 0 Updated Jun 11, 2024
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar’s past year of commit activity
    Python 37 MIT 12 42 6 Updated Jun 5, 2024
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 2 12 2 Updated Jun 3, 2024
  • Lomap Public

    Alchemical mutation scoring map

    OpenFreeEnergy/Lomap’s past year of commit activity
    Python 31 MIT 11 10 0 Updated May 31, 2024
  • ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
    Jupyter Notebook 29 MIT 4 34 4 Updated May 17, 2024
  • OMSF_workshop2024 Public

    Materials and assets for the 2024 OMSF workshop

    OpenFreeEnergy/OMSF_workshop2024’s past year of commit activity
    5 MIT 0 0 0 Updated May 16, 2024
  • protein-ligand-benchmark Public Forked from openforcefield/protein-ligand-benchmark

    Protein-Ligand Benchmark Dataset for Free Energy Calculations

    OpenFreeEnergy/protein-ligand-benchmark’s past year of commit activity
    Python 1 MIT 14 3 1 Updated Apr 26, 2024
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