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  1. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 95 26

  2. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 92 11

  3. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 79 19

  4. BioSimSpaceTutorials BioSimSpaceTutorials Public

    25 10

  5. RBFENN RBFENN Public

    Jupyter Notebook 11

  6. FreeEnergyNetworkAnalysis FreeEnergyNetworkAnalysis Public

    Software for automated processing of alchemical free energy calculations

    Python 10 6

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  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 92 GPL-3.0 11 9 1 Updated Apr 24, 2025
  • RBFE-Benchmark Public

    Inputs, results, and pipeline code for Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies manuscript.

    Python 1 1 0 0 Updated Apr 1, 2025
  • CCmetaD Public
    Jupyter Notebook 0 GPL-3.0 0 0 0 Updated Mar 28, 2025
  • polaris-poses-challenge-fegrow-a3fe Public
    Jupyter Notebook 0 0 0 0 Updated Mar 12, 2025
  • AMMo Public
    Python 7 Apache-2.0 1 0 0 Updated Mar 8, 2025
  • fast_abfe Public
    Jupyter Notebook 0 MIT 1 0 0 Updated Dec 26, 2024
  • BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 79 GPL-3.0 19 24 (2 issues need help) 0 Updated Nov 7, 2024
  • Robust-Equilibration-Detection-Paper Public
    Jupyter Notebook 0 MIT 0 0 0 Updated Oct 10, 2024
  • Automated-ABFE-Paper Public

    Inputs and code to reproduce the results and analysis from "Automated Adaptive Absolute Binding Free Energy Calculations"

    Jupyter Notebook 3 GPL-3.0 3 0 0 Updated Oct 8, 2024
  • idpabfe Public

    Scripts and datasets associated with alchemical ABFE and MSM ligand binding study to disordered c-Myc

    Jupyter Notebook 1 GPL-3.0 0 0 0 Updated Jul 11, 2024
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