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@Acellera

Acellera

Towards Computerized Drug Discovery

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  1. htmd htmd Public

    HTMD: Programming Environment for Molecular Discovery

    Rich Text Format 268 58

  2. moleculekit moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Python 230 39

Repositories

Showing 10 of 35 repositories
  • moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Acellera/moleculekit’s past year of commit activity
    Python 230 39 7 1 Updated Dec 12, 2025
  • htmd Public

    HTMD: Programming Environment for Molecular Discovery

    Acellera/htmd’s past year of commit activity
    Rich Text Format 268 58 7 0 Updated Nov 27, 2025
  • pdb2pqr Public Forked from Electrostatics/pdb2pqr

    PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

    Acellera/pdb2pqr’s past year of commit activity
    Python 0 39 0 0 Updated Nov 27, 2025
  • aimnetcentral Public Forked from isayevlab/aimnetcentral
    Acellera/aimnetcentral’s past year of commit activity
    Python 0 MIT 22 0 0 Updated Nov 11, 2025
  • AToM-OpenMM Public Forked from Gallicchio-Lab/AToM-OpenMM

    OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

    Acellera/AToM-OpenMM’s past year of commit activity
    Python 0 38 0 0 Updated Oct 22, 2025
  • jobqueues Public

    jobschedules extracted from htmd/htmd/queues

    Acellera/jobqueues’s past year of commit activity
    Python 0 0 0 0 Updated Sep 23, 2025
  • acegen-open Public

    Language models for drug discovery using torchrl

    Acellera/acegen-open’s past year of commit activity
    Python 113 MIT 16 1 0 Updated Sep 16, 2025
  • openmm-torch Public Forked from openmm/openmm-torch

    OpenMM plugin to define forces with neural networks

    Acellera/openmm-torch’s past year of commit activity
    C++ 0 29 0 1 Updated Sep 12, 2025
  • openmm Public Forked from openmm/openmm

    OpenMM is a toolkit for molecular simulation using high performance GPU code.

    Acellera/openmm’s past year of commit activity
    C++ 0 581 0 1 Updated Aug 27, 2025
  • func2argparse Public

    Converts python functions to argparse objects

    Acellera/func2argparse’s past year of commit activity
    Python 2 0 0 0 Updated Aug 26, 2025
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