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@choderalab

Chodera lab // Memorial Sloan Kettering Cancer Center

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  1. pymbarpymbarPublic

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Python 246 93

  2. software-developmentsoftware-developmentPublic

    A primer on software development best practices for computational chemistry

    263 79

  3. openmmtoolsopenmmtoolsPublic

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

    Python 263 84

  4. modelforgemodelforgePublic

    Infrastructure to implement and train NNPs

    Python 13 5

  5. espalomaespalomaPublic

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

    Python 229 27

  6. mtennmtennPublic

    Modular Training and Evaluation of Neural Networks

    Python 6 1

Repositories

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Showing 10 of 277 repositories
  • 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 1MIT0 0 2 UpdatedMar 15, 2025
  • harbor Public

    A home for docking evaluation and assessment

    choderalab/harbor’s past year of commit activity
    Python 2MIT0 1 2 UpdatedMar 14, 2025
  • fragment-fold Public

    The goal of this repository is to house the scripts and data for taking a fragment screen from the Diamond Light Source and generating a modeled fragment screen for a set of related proteins

    choderalab/fragment-fold’s past year of commit activity
    Jupyter Notebook0MIT0 0 0 UpdatedMar 14, 2025
  • modelforge Public

    Infrastructure to implement and train NNPs

    choderalab/modelforge’s past year of commit activity
    Python 13MIT 5 14 6 UpdatedMar 14, 2025
  • asapdiscovery-sars-retrospective Public

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

    choderalab/asapdiscovery-sars-retrospective’s past year of commit activity
    Jupyter Notebook0CC0-1.00 1 0 UpdatedMar 13, 2025
  • mtenn Public

    Modular Training and Evaluation of Neural Networks

    choderalab/mtenn’s past year of commit activity
    Python 6MIT 1 5 3 UpdatedMar 13, 2025
  • broad-spectrum-asap-paper Public

    Scripts and input files for structure-based prediction of affinity across the coronavirus family.

    choderalab/broad-spectrum-asap-paper’s past year of commit activity
    Jupyter Notebook0CC0-1.00 0 0 UpdatedMar 11, 2025
  • asapdiscovery Public Forked fromasapdiscovery/asapdiscovery

    Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium

    choderalab/asapdiscovery’s past year of commit activity
    Python0MIT 2 0 0 UpdatedMar 10, 2025
  • choderalab/fluorescence-assay’s past year of commit activity
    Python0MIT0 0 5 UpdatedMar 7, 2025
  • pale Public

    The PALE: The Protein Alchemical Landscape Explorer

    choderalab/pale’s past year of commit activity
    Python 2MIT 1 1 0 UpdatedFeb 24, 2025

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