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@choderalab

Chodera lab // Memorial Sloan Kettering Cancer Center

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  1. pymbar pymbar Public

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Python 318 102

  2. software-development software-development Public

    A primer on software development best practices for computational chemistry

    279 81

  3. openmmtools openmmtools Public

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

    Python 342 88

  4. modelforge modelforge Public

    Infrastructure to implement and train NNPs

    Python 28 7

  5. espaloma espaloma Public

    Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

    Python 282 31

  6. mtenn mtenn Public

    Modular Training and Evaluation of Neural Networks

    Python 10 2

Repositories

Showing 10 of 283 repositories
  • modelforge Public

    Infrastructure to implement and train NNPs

    choderalab/modelforge's past year of commit activity
    Python 28 MIT 7 14 6 Updated Oct 9, 2026
  • espaloma-charge Public

    Standalone charge assignment from Espaloma framework.

    choderalab/espaloma-charge's past year of commit activity
    Python 49 MIT 9 20 5 Updated Oct 9, 2026
  • openmmtools Public

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

    choderalab/openmmtools's past year of commit activity
    Python 342 MIT 88 232 28 Updated Oct 9, 2026
  • missense-kinase-toolkit Public

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

    choderalab/missense-kinase-toolkit's past year of commit activity
    Python 3 MIT 0 0 0 Updated Oct 8, 2026
  • mpiplus Public

    Utilities to run on MPI.

    choderalab/mpiplus's past year of commit activity
    Python 5 MIT 3 1 1 Updated Oct 8, 2026
  • drugforge Public

    Toolkit for open antiviral drug discovery by the Choderalab (formerly ASAP)

    choderalab/drugforge's past year of commit activity
    Python 16 MIT 2 41 (5 issues need help) 8 Updated Oct 5, 2026
  • knowledge-base Public

    A repository for Chodera Lab members to get up to speed on the foundational knowledge necessary for getting the most out of the lab!

    choderalab/knowledge-base's past year of commit activity
    TeX 5 MIT 0 1 1 Updated Oct 2, 2026
  • choderalab.github.io Public

    The ChoderaLab website

    choderalab/choderalab.github.io's past year of commit activity
    HTML 0 MIT 1 14 2 Updated Sep 2, 2026
  • physical-biases-paper Public

    Repository to host data and code for our manuscript on physical biases in structure-based ML models for drug discovery.

    choderalab/physical-biases-paper's past year of commit activity
    Python 0 MIT 0 0 0 Updated Aug 21, 2026
  • mtenn Public

    Modular Training and Evaluation of Neural Networks

    choderalab/mtenn's past year of commit activity
    Python 10 MIT 2 9 3 Updated Jul 13, 2026
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