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1. OpenFreeEnergy/openfe OpenFreeEnergy/openfe Public

   The Open Free Energy toolkit

   Python 224 35

2. OpenFreeEnergy/IndustryBenchmarks2024 OpenFreeEnergy/IndustryBenchmarks2024 Public

   Repository for the 2024 OpenFE industry benchmark efforts

   Jupyter Notebook 28 22

3. rinikerlab/Ensembler rinikerlab/Ensembler Public

   Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of model…

   Python 55 9

4. EBjerrum/scikit-mol EBjerrum/scikit-mol Public

   scikit-learn classes for molecular vectorization using RDKit

   Python 197 29

5. OpenFreeEnergy/kartograf OpenFreeEnergy/kartograf Public

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

   Python 33 7

6. Boehringer-Ingelheim/TorsionProfiler Boehringer-Ingelheim/TorsionProfiler Public

   Torsion profile calculation and analysis made easy! Get quick access to various methods.

   Python 12 3