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1. OpenFreeEnergy/alchemiscale OpenFreeEnergy/alchemiscale Public

   a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

   Python 36 11

2. OpenFreeEnergy/gufe OpenFreeEnergy/gufe Public

   core data models of the Open Free Energy ecosystem

   Python 45 15

3. alchemistry/alchemlyb alchemistry/alchemlyb Public

   the simple alchemistry library

   Python 249 59

4. datreant/datreant datreant/datreant Public

   persistent, pythonic trees for heterogeneous data

   Python 33 7

5. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

   MDAnalysis is a Python library to analyze molecular dynamics simulations.

   Python 1.7k 883

6. MolSSI/QCFractal MolSSI/QCFractal Public

   A distributed compute and database platform for quantum chemistry.

   Python 170 57