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    34 repositories

    • moleculekit

      Public
      MoleculeKit: Your favorite molecule manipulation kit
      machine-learningproteinsmolecule
      machine-learningproteinsmoleculemolecular-simulationdrug-discoverymolecular-modeling
      Python
      •
      Other
      •34•248•7•0•Updated Oct 9, 2026Oct 9, 2026

    • htmd

      Public
      HTMD: Programming Environment for Molecular Discovery
      automatedrug-discoverymolecular-simulations
      automatedrug-discoverymolecular-simulationshtmd
      Rich Text Format
      •
      Other
      •60•277•8•0•Updated Oct 6, 2026Oct 6, 2026

    • acegen-open

      Public
      Language models for drug discovery using torchrl
      Python
      •
      MIT License
      •19•122•0•2•Updated Sep 30, 2026Sep 30, 2026

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      •647•0•0•1•Updated Sep 24, 2026Sep 24, 2026

    • ai-lab-notes

      Public
      An experiment on running a discovery campaign using AI scientists on PlayMolecule AI
      MIT License
      •1•0•0•0•Updated Sep 10, 2026Sep 10, 2026

    • speak-to-a-protein

      Public
      Repo to reproduce the Speak to a Protein paper on open.playmolecule.org
      Python
      •
      MIT License
      •0•2•0•0•Updated Aug 14, 2026Aug 14, 2026

    • atm

      Public
      Python
      •
      Other
      •3•3•0•1•Updated Aug 14, 2026Aug 14, 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 Aug 6, 2026Aug 6, 2026

    • func2argparse

      Public
      Converts python functions to argparse objects
      Python
      •0•2•0•0•Updated Jul 31, 2026Jul 31, 2026

    • pdb2pqr

      Public
      PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
      Python
      •
      Other
      •49•1•0•0•Updated Jul 30, 2026Jul 30, 2026

    • propka

      Public
      PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
      Python
      •
      GNU Lesser General Public License v2.1
      •80•0•0•0•Updated Jul 30, 2026Jul 30, 2026

    • jobqueues

      Public
      jobschedules extracted from htmd/htmd/queues
      Python
      •
      Other
      •0•0•0•0•Updated Jul 17, 2026Jul 17, 2026

    • acellera-docs-theme

      Public
      The Acellera docs theme
      Python
      •0•0•0•0•Updated Jun 5, 2026Jun 5, 2026

    • ffevaluation

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

    • aceff_examples

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

    • aimnetcentral

      Public
      Python
      •
      MIT License
      •34•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
      •44•0•0•0•Updated Oct 22, 2025Oct 22, 2025

    • openmm-torch

      Public
      OpenMM plugin to define forces with neural networks
      C++
      •33•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•19•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
      •27•0•0•0•Updated Nov 14, 2023Nov 14, 2023

    • openmm-plumed

      Public
      OpenMM plugin to interface with PLUMED
      C++
      •27•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
      •24•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

    • libint

      Public
      Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
      C++
      •
      Other
      •110•1•0•0•Updated Mar 20, 2018Mar 20, 2018
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