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Achievement: YOLOAchievement: Pair ExtraordinaireAchievement: Arctic Code Vault ContributorAchievement: Pull Shark

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  1. Becksteinlab/basicrta Becksteinlab/basicrta Public

    Bayesian nonparametric inference of ligand binding kinetics from molecular dynamics simulations.

    Python 2

  2. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.3k 656

  3. Becksteinlab/propkatraj Becksteinlab/propkatraj Public

    pKa estimates for proteins using an ensemble approach

    Python 27 7

  4. ProLIF ProLIF Public

    Forked from chemosim-lab/ProLIF

    Interaction Fingerprints for protein-ligand complexes and more

    Python