Repositories list

• asapdiscovery-sars-retrospective

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

  Jupyter Notebook

  •

  Creative Commons Zero v1.0 Universal

  •0•0•1•0•Updated Feb 28, 2025Feb 28, 2025

• missense-kinase-toolkit

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

  Python

  •

  MIT License

  •0•1•0•1•Updated Mar 1, 2025Mar 1, 2025

• pale

  Public
  The PALE: The Protein Alchemical Landscape Explorer

  Python

  •

  MIT License

  •1•2•1•0•Updated Feb 24, 2025Feb 24, 2025

• openmmtools

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

  molecular-dynamicsmcmcmarkov-chain-monte-carlo+ 7alchemical-free-energy-calculationsreplica-exchangeintegratorspythonopenmmmolecular-simulationsfree-energy-calculations

  Python

  •

  MIT License

  •83•262•223•25•Updated Feb 12, 2025Feb 12, 2025

• modelforge

  Public
  Infrastructure to implement and train NNPs

  Python

  •

  MIT License

  •5•13•17•6•Updated Feb 5, 2025Feb 5, 2025

• perses

  Public
  Experiments with expanded ensembles to explore chemical space

  molecular-dynamicsopenmmmolecular-design+ 5free-energy-perturbationrelative-free-energypythonsimulationexpanded-ensembles

  Python

  •

  MIT License

  •50•188•222•7•Updated Jan 30, 2025Jan 30, 2025

• broad-spectrum-asap-paper

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

  MIT License

  •0•0•0•1•Updated Mar 1, 2025Mar 1, 2025

• papers-and-grants

  Public
  YAML database of papers and grants from the Chodera lab

  Python

  •

  Creative Commons Zero v1.0 Universal

  •0•2•0•2•Updated Jan 11, 2025Jan 11, 2025

• fluorescence-assay

  Public
  Python

  •

  MIT License

  •0•0•0•4•Updated Feb 7, 2025Feb 7, 2025

• avoidome-analysis

  Public
  A repository for downloading and analyzing the available Avoidome structures

  Jupyter Notebook

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  MIT License

  •1•3•1•0•Updated Nov 22, 2024Nov 22, 2024

• espaloma

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

  graph-learningforcefield-parameterization

  Python

  •

  MIT License

  •26•228•52•12•Updated Nov 18, 2024Nov 18, 2024

• machine_learned_potential_experiments

  Public
  Perform experiments with modelforge

  Shell

  •

  MIT License

  •0•0•0•0•Updated Feb 5, 2025Feb 5, 2025

• mtenn

  Public
  Modular Training and Evaluation of Neural Networks

  Python

  •

  MIT License

  •1•6•5•3•Updated Feb 3, 2025Feb 3, 2025

• fah-db

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

  Python

  •

  MIT License

  •0•0•0•0•Updated Oct 7, 2024Oct 7, 2024

• pymbar

  Public
  Python implementation of the multistate Bennett acceptance ratio (MBAR)

  researchpymbarequilibrium+ 9molecular-dynamics-simulationssingle-molecule-pullingmultistate-bennett-acceptance-ratiobennett-acceptance-ratioextended-bridge-samplingpythonfree-energies+ 2

  Python

  •

  MIT License

  •92•246•117•10•Updated Sep 30, 2024Sep 30, 2024

• 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!

  TeX

  •

  MIT License

  •0•0•0•0•Updated Sep 12, 2024Sep 12, 2024

• drug-gym

  Public
  Reinforcement learning environments for drug discovery

  reinforcement-learningdrug-discovery

  Jupyter Notebook

  •

  MIT License

  •2•17•0•1•Updated Aug 23, 2024Aug 23, 2024

• evo-plr

  Public
  0•0•0•0•Updated Aug 16, 2024Aug 16, 2024

• espaloma-charge

  Public
  Standalone charge assignment from Espaloma framework.

  Python

  •

  MIT License

  •5•38•14•2•Updated Jul 12, 2024Jul 12, 2024

• refit-espaloma

  Public
  Refit espaloma with energies and forces

  Python

  •3•8•2•0•Updated May 16, 2024May 16, 2024

• nnp_testground

  Public
  MIT License

  •0•0•0•0•Updated May 2, 2024May 2, 2024

• 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

  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Feb 6, 2025Feb 6, 2025

• espfit-experiment

  Public
  Workspace for espfit

  Python

  •1•1•0•0•Updated Apr 16, 2024Apr 16, 2024

• rna-benchmark

  Public
  RNA benchmarks associated with input coordinate files and experimental data

  Shell

  •0•0•0•0•Updated Apr 13, 2024Apr 13, 2024

• rna-espaloma

  Public
  Explore RNA systems with espaloma force field

  Jupyter Notebook

  •1•1•0•0•Updated Apr 13, 2024Apr 13, 2024

• harbor

  Public
  A home for docking evaluation and assessment

  Python

  •

  MIT License

  •0•2•1•1•Updated Feb 28, 2025Feb 28, 2025

• asapdiscovery-ml-eval

  Public
  Tools for retrospective and propsective evaluation of ASAP ML models

  Python

  •

  MIT License

  •0•0•0•0•Updated Apr 12, 2024Apr 12, 2024

• espfit

  Public
  Refit espaloma with quantum chemical data and condensed phase properties of RNA systems

  Python

  •

  MIT License

  •0•1•6•1•Updated Apr 7, 2024Apr 7, 2024

• chiron

  Public
  Differentiable Markov Chain Monte Carlo

  molecular-dynamics

  Python

  •

  MIT License

  •1•14•16•0•Updated Mar 23, 2024Mar 23, 2024

• perses-barnase-barstar-paper

  Public
  Contains scripts and data for the perses barnase barstar paper

  Jupyter Notebook

  •

  Creative Commons Zero v1.0 Universal

  •0•10•0•0•Updated Feb 14, 2024Feb 14, 2024