Chodera lab // Memorial Sloan Kettering Cancer Center

Pinned

1. pymbar

   Python implementation of the multistate Bennett acceptance ratio (MBAR)

   Python 125 69

2. ensembler

   Automated omics-scale protein modeling and simulation setup.

   Python 44 22

3. yank

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

   Python 112 55

4. assaytools

   Modeling and Bayesian analysis of fluorescence and absorbance assays.

   Python 14 11

5. software-development

   A primer on software development best practices for computational chemistry

   168 63

6. openmmtools

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

   Python 107 42