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@choderalab

Chodera lab // Memorial Sloan Kettering Cancer Center

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  1. pymbar Public

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Python 242 92

  2. yank Public

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

    Python 183 71

  3. assaytools Public

    Modeling and Bayesian analysis of fluorescence and absorbance assays.

    Python 18 11

  4. software-development Public

    A primer on software development best practices for computational chemistry

    263 79

  5. openmmtools Public

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

    Python 257 82

  6. status Public

    3

Repositories

Showing 10 of 274 repositories
  • modelforge Public

    Infrastructure to implement and train NNPs

    Python 12 MIT 5 18 7 Updated Jan 21, 2025
  • perses Public

    Experiments with expanded ensembles to explore chemical space

    Python 184 MIT 50 222 (4 issues need help) 7 Updated Jan 17, 2025
  • asapdiscovery-sars-retrospective Public

    Repository to store the code used for a paper exploring methods for SARS-2 Mpro Docking.

    Jupyter Notebook 0 CC0-1.0 0 1 1 Updated Jan 16, 2025
  • openmmtools Public

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

    Python 257 MIT 82 222 27 Updated Jan 15, 2025
  • timemachine_hydration_paper Public Forked from proteneer/timemachine

    Differentiate all the things!

    Python 1 17 0 2 Updated Jan 12, 2025
  • papers-and-grants Public

    YAML database of papers and grants from the Chodera lab

    Python 2 CC0-1.0 0 0 2 Updated Jan 11, 2025
  • Python 0 MIT 0 0 3 Updated Jan 6, 2025
  • ffsettings Public
    Python 0 MIT 0 0 1 Updated Jan 6, 2025
  • missense-kinase-toolkit Public

    A package to facilitate structure- and sequence-based ML for clinically relevant missense human kinase property prediction

    Python 1 MIT 0 0 2 Updated Jan 6, 2025
  • machine_learned_potential_experiments Public

    Perform experiments with modelforge

    Shell 0 MIT 0 0 0 Updated Dec 20, 2024