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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 237 92

  2. yank yank Public

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

    Python 178 70

  3. assaytools assaytools Public

    Modeling and Bayesian analysis of fluorescence and absorbance assays.

    Python 18 11

  4. software-development software-development Public

    A primer on software development best practices for computational chemistry

    262 78

  5. openmmtools openmmtools Public

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

    Python 248 77

  6. status status Public

    3

Repositories

Showing 10 of 272 repositories
  • modelforge Public

    Infrastructure to implement and train NNPs

    choderalab/modelforge’s past year of commit activity
    Python 11 MIT 4 12 6 Updated Oct 8, 2024
  • missense-kinase-toolkit Public

    An ETL pipeline package to facilitate structure-based ML for missense human kinase property prediction

    choderalab/missense-kinase-toolkit’s past year of commit activity
    Python 1 MIT 0 0 3 Updated Oct 8, 2024
  • fah-db Public

    This repo is meant to be a lightweight way to manage the input files for F@h.

    choderalab/fah-db’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 7, 2024
  • espaloma Public

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

    choderalab/espaloma’s past year of commit activity
    Python 211 MIT 23 52 (1 issue needs help) 15 Updated Oct 7, 2024
  • ffsettings Public
    choderalab/ffsettings’s past year of commit activity
    Python 0 MIT 0 0 1 Updated Oct 7, 2024
  • openmmtools Public

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

    choderalab/openmmtools’s past year of commit activity
    Python 248 MIT 77 214 27 Updated Oct 4, 2024
  • machine_learned_potential_experiments Public

    Perform experiments with modelforge

    choderalab/machine_learned_potential_experiments’s past year of commit activity
    Shell 0 MIT 0 0 1 Updated Oct 1, 2024
  • pymbar Public

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    choderalab/pymbar’s past year of commit activity
    Python 237 MIT 92 112 10 Updated Sep 30, 2024
  • mtenn Public

    Modular Training and Evaluation of Neural Networks

    choderalab/mtenn’s past year of commit activity
    Python 5 MIT 1 6 3 Updated Sep 30, 2024
  • mvp-ale Public

    MVP-ALE – Mutational Variability and Protein Alchemical Landscape Explorer

    choderalab/mvp-ale’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Sep 26, 2024
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