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    35 repositories

    • acegen-open

      Public
      Language models for drug discovery using torchrl
      Python
      •
      MIT License
      •18•117•0•0•Updated Apr 12, 2026Apr 12, 2026

    • htmd

      Public
      HTMD: Programming Environment for Molecular Discovery
      automatedrug-discoverymolecular-simulations
      automatedrug-discoverymolecular-simulationshtmd
      Rich Text Format
      •
      Other
      •59•274•7•0•Updated Apr 8, 2026Apr 8, 2026

    • moleculekit

      Public
      MoleculeKit: Your favorite molecule manipulation kit
      machine-learningproteinsmolecule
      machine-learningproteinsmoleculemolecular-simulationdrug-discoverymolecular-modeling
      Python
      •
      Other
      •39•236•7•0•Updated Apr 8, 2026Apr 8, 2026

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      •599•0•0•1•Updated Apr 6, 2026Apr 6, 2026

    • atm

      Public
      Python
      •
      Other
      •3•2•0•1•Updated Mar 23, 2026Mar 23, 2026

    • func2argparse

      Public
      Converts python functions to argparse objects
      Python
      •0•2•0•0•Updated Mar 11, 2026Mar 11, 2026

    • ffevaluation

      Public
      Forcefield evaluation in python using numba
      Python
      •
      Other
      •2•4•2•0•Updated Feb 26, 2026Feb 26, 2026

    • rDock

      Public
      Fork of rDock to build for Ubuntu conda release
      C++
      •
      GNU Lesser General Public License v3.0
      •27•0•0•1•Updated Feb 20, 2026Feb 20, 2026

    • jobqueues

      Public
      jobschedules extracted from htmd/htmd/queues
      Python
      •
      Other
      •0•0•0•0•Updated Feb 2, 2026Feb 2, 2026

    • aceff_examples

      Public
      Jupyter Notebook
      •0•4•0•0•Updated Jan 7, 2026Jan 7, 2026

    • pdb2pqr

      Public
      PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
      Python
      •
      Other
      •42•1•0•0•Updated Nov 27, 2025Nov 27, 2025

    • aimnetcentral

      Public
      Python
      •
      MIT License
      •31•0•0•0•Updated Nov 11, 2025Nov 11, 2025

    • AToM-OpenMM

      Public
      OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
      Python
      •
      Other
      •42•0•0•0•Updated Oct 22, 2025Oct 22, 2025

    • openmm-torch

      Public
      OpenMM plugin to define forces with neural networks
      C++
      •29•0•0•1•Updated Sep 12, 2025Sep 12, 2025

    • openmm-onnx

      Public
      Plugin for using ONNX models in OpenMM
      C++
      •
      MIT License
      •2•0•0•1•Updated Jun 11, 2025Jun 11, 2025

    • quantumbind_rbfe

      Public
      Input files and binding free energy values from our benchmark with QuantumBind-RBFE
      Jupyter Notebook
      •1•16•4•0•Updated Apr 16, 2025Apr 16, 2025

    • openmm-feedstock-acellera

      Public
      openmm-feedstock
      Shell
      •0•0•0•0•Updated Apr 3, 2025Apr 3, 2025

    • sellers

      Public
      Hosting for Seller's dataset
      0•0•0•0•Updated Jan 24, 2024Jan 24, 2024

    • SSTMap

      Public
      Solvation Structure and Thermodynamic Mapping
      Python
      •
      MIT License
      •26•0•0•0•Updated Nov 14, 2023Nov 14, 2023

    • moleculekit-1

      Public
      MoleculeKit: Your favorite molecule manipulation kit
      Python
      •
      Other
      •39•0•0•0•Updated Nov 30, 2022Nov 30, 2022

    • molstar

      Public
      A comprehensive macromolecular library
      TypeScript
      •
      MIT License
      •232•0•0•0•Updated Sep 13, 2022Sep 13, 2022

    • staged-recipes

      Public
      A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5.9k•0•0•0•Updated Jan 18, 2022Jan 18, 2022

    • discuss

      Public
      0•0•0•0•Updated Dec 9, 2020Dec 9, 2020

    • apbs-pdb2pqr

      Public
      A fork of https://github.com/Electrostatics/apbs-pdb2pqr
      Python
      •0•0•0•0•Updated May 19, 2020May 19, 2020

    • openmm-plumed

      Public
      OpenMM plugin to interface with PLUMED
      C++
      •25•0•0•0•Updated Apr 29, 2020Apr 29, 2020

    • covid19

      Public
      Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins
      Python
      •
      MIT License
      •2•4•0•0•Updated 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
      •4•32•0•0•Updated Apr 19, 2019Apr 19, 2019

    • rdkit-feedstock

      Public
      A conda-smithy repository for rdkit.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •23•0•0•0•Updated Apr 2, 2019Apr 2, 2019

    • conda-pdb2pqr

      Public archive
      Shell
      •0•0•0•0•Updated Apr 1, 2019Apr 1, 2019

    • docker-recipes

      Public
      repository for Acellera Docker recipes
      0•1•0•0•Updated Mar 21, 2018Mar 21, 2018
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