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1. tfep tfep Public

   A library to perform targeted free energy perturbation with normalizing flows.

   Python 8 2

2. choderalab/openmmtools choderalab/openmmtools Public

   A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

   Python 252 81

3. luigibonati/mlcolvar luigibonati/mlcolvar Public

   A unified framework for machine learning collective variables for enhanced sampling simulations

   Python 93 27

4. choderalab/yank choderalab/yank Public

   An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

   Python 181 72

5. openforcefield/openff-toolkit openforcefield/openff-toolkit Public

   The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

   Python 318 93

6. choderalab/software-development choderalab/software-development Public

   A primer on software development best practices for computational chemistry

   262 79