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    • Converts python functions to argparse objects
      Python
      0200Updated Mar 11, 2026Mar 11, 2026
    • MoleculeKit: Your favorite molecule manipulation kit
      Python
      Other
      3923671Updated Mar 11, 2026Mar 11, 2026
    • htmd

      Public
      HTMD: Programming Environment for Molecular Discovery
      Rich Text Format
      Other
      5927370Updated Mar 4, 2026Mar 4, 2026
    • Forcefield evaluation in python using numba
      Python
      Other
      2420Updated Feb 26, 2026Feb 26, 2026
    • rDock

      Public
      Fork of rDock to build for Ubuntu conda release
      C++
      GNU Lesser General Public License v3.0
      26001Updated Feb 20, 2026Feb 20, 2026
    • jobqueues

      Public
      jobschedules extracted from htmd/htmd/queues
      Python
      Other
      0000Updated Feb 2, 2026Feb 2, 2026
    • Jupyter Notebook
      0400Updated Jan 7, 2026Jan 7, 2026
    • pdb2pqr

      Public
      PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
      Python
      Other
      41100Updated Nov 27, 2025Nov 27, 2025
    • Python
      MIT License
      30000Updated Nov 11, 2025Nov 11, 2025
    • OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
      Python
      Other
      39000Updated Oct 22, 2025Oct 22, 2025
    • Language models for drug discovery using torchrl
      Python
      MIT License
      1611510Updated Sep 16, 2025Sep 16, 2025
    • OpenMM plugin to define forces with neural networks
      C++
      29001Updated Sep 12, 2025Sep 12, 2025
    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      591001Updated Aug 27, 2025Aug 27, 2025
    • Plugin for using ONNX models in OpenMM
      C++
      MIT License
      2001Updated Jun 11, 2025Jun 11, 2025
    • atm

      Public
      Python
      Other
      3201Updated Apr 29, 2025Apr 29, 2025
    • Input files and binding free energy values from our benchmark with QuantumBind-RBFE
      Jupyter Notebook
      11640Updated Apr 16, 2025Apr 16, 2025
    • openmm-feedstock
      Shell
      0000Updated Apr 3, 2025Apr 3, 2025
    • sellers

      Public
      Hosting for Seller's dataset
      0000Updated Jan 24, 2024Jan 24, 2024
    • SSTMap

      Public
      Solvation Structure and Thermodynamic Mapping
      Python
      MIT License
      26000Updated Nov 14, 2023Nov 14, 2023
    • MoleculeKit: Your favorite molecule manipulation kit
      Python
      Other
      39000Updated Nov 30, 2022Nov 30, 2022
    • molstar

      Public
      A comprehensive macromolecular library
      TypeScript
      MIT License
      228000Updated Sep 13, 2022Sep 13, 2022
    • A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      BSD 3-Clause "New" or "Revised" License
      5.8k000Updated Jan 18, 2022Jan 18, 2022
    • discuss

      Public
      0000Updated Dec 9, 2020Dec 9, 2020
    • A fork of https://github.com/Electrostatics/apbs-pdb2pqr
      Python
      0000Updated May 19, 2020May 19, 2020
    • OpenMM plugin to interface with PLUMED
      C++
      25000Updated Apr 29, 2020Apr 29, 2020
    • covid19

      Public
      Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins
      Python
      MIT License
      2400Updated Apr 9, 2020Apr 9, 2020
    • swan

      Public archive
      A simple tool for porting CUDA to OpenCL (DEPRECATED)
      C++
      GNU Affero General Public License v3.0
      53200Updated Apr 19, 2019Apr 19, 2019
    • A conda-smithy repository for rdkit.
      Shell
      BSD 3-Clause "New" or "Revised" License
      23000Updated Apr 2, 2019Apr 2, 2019
    • conda-pdb2pqr

      Public archive
      Shell
      0000Updated Apr 1, 2019Apr 1, 2019
    • repository for Acellera Docker recipes
      0100Updated Mar 21, 2018Mar 21, 2018