Skip to content
@choderalab

Chodera lab // Memorial Sloan Kettering Cancer Center

Pinned Loading

  1. pymbar pymbar Public

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Python 241 92

  2. yank yank Public

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

    Python 181 71

  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

    263 79

  5. openmmtools openmmtools Public

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

    Python 250 80

  6. status status Public

    3

Repositories

Showing 10 of 273 repositories
  • modelforge Public

    Infrastructure to implement and train NNPs

    choderalab/modelforge’s past year of commit activity
    Python 12 MIT 5 19 8 Updated Nov 9, 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 2 Updated Oct 29, 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 29, 2024
  • pale Public

    The PALE: The Protein Alchemical Landscape Explorer

    choderalab/pale’s past year of commit activity
    Python 2 MIT 1 1 0 Updated Oct 25, 2024
  • fluorescence-assay Public
    choderalab/fluorescence-assay’s past year of commit activity
    Python 0 MIT 0 0 1 Updated Oct 25, 2024
  • 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 Notebook 0 CC0-1.0 0 1 1 Updated Oct 22, 2024
  • mtenn Public

    Modular Training and Evaluation of Neural Networks

    choderalab/mtenn’s past year of commit activity
    Python 5 MIT 1 5 2 Updated Oct 10, 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 212 MIT 25 53 (1 issue needs help) 12 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
  • ffsettings Public
    choderalab/ffsettings’s past year of commit activity
    Python 0 MIT 0 0 1 Updated Oct 7, 2024
View all repositories

Top languages

Loading…