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1. pymbar pymbar Public

   Python implementation of the multistate Bennett acceptance ratio (MBAR)

   Python 242 92

2. yank yank Public

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

   Python 181 71

3. assaytools assaytools Public

   Modeling and Bayesian analysis of fluorescence and absorbance assays.

   Python 18 11

4. software-development software-development Public

   A primer on software development best practices for computational chemistry

   263 79

5. openmmtools openmmtools Public

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

   Python 257 80

6. status status Public

   3