Pinned

1. pymbar pymbar Public

   Python implementation of the multistate Bennett acceptance ratio (MBAR)

   Python 219 88

2. yank yank Public

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

   Python 171 69

3. assaytools assaytools Public

   Modeling and Bayesian analysis of fluorescence and absorbance assays.

   Python 17 11

4. software-development software-development Public

   A primer on software development best practices for computational chemistry

   251 76

5. openmmtools openmmtools Public

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

   Python 234 75

6. status status Public

   3