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1. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

   MDAnalysis is a Python library to analyze molecular dynamics simulations.

   Python 1.5k 763

2. OpenFreeEnergy/openfe OpenFreeEnergy/openfe Public

   The Open Free Energy toolkit

   Python 234 35

3. MDRestraintsGenerator MDRestraintsGenerator Public

   Python code for generating Boresch restraints from MD simulations

   Python 22 7

4. fragment-opt-abfe-benchmark fragment-opt-abfe-benchmark Public

   Benchmark set for absolute binding free energy calculations of fragment optimisations

   Python 2 2

5. OxCompBio OxCompBio Public

   Forked from bigginlab/OxCompBio

   Materials for the oxford computational biochemistry course including python

   Jupyter Notebook 1 1

6. Becksteinlab/propkatraj Becksteinlab/propkatraj Public

   pKa estimates for proteins using an ensemble approach

   Python 29 6