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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 267 61

  2. moleculekit moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Python 217 37

Repositories

Showing 10 of 32 repositories
  • htmd Public

    HTMD: Programming Environment for Molecular Discovery

    Acellera/htmd’s past year of commit activity
    Rich Text Format 267 61 7 0 Updated Apr 11, 2025
  • moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Acellera/moleculekit’s past year of commit activity
    Python 217 37 8 1 Updated Apr 10, 2025
  • ffevaluation Public

    Forcefield evaluation in python using numba

    Acellera/ffevaluation’s past year of commit activity
    Python 4 2 2 0 Updated Apr 10, 2025
  • atm Public
    Acellera/atm’s past year of commit activity
    Python 2 2 0 0 Updated Apr 10, 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 Apr 8, 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++ 0 549 0 1 Updated Apr 8, 2025
  • openmm-feedstock-acellera Public

    openmm-feedstock

    Acellera/openmm-feedstock-acellera’s past year of commit activity
    Shell 0 0 0 0 Updated Apr 3, 2025
  • quantumbind_rbfe Public

    Input files and binding free energy values from our benchmark with QuantumBind-RBFE

    Acellera/quantumbind_rbfe’s past year of commit activity
    Jupyter Notebook 11 1 2 0 Updated Apr 3, 2025
  • func2argparse Public

    Converts python functions to argparse objects

    Acellera/func2argparse’s past year of commit activity
    Python 2 0 0 0 Updated Mar 11, 2025
  • htmd-data Public

    Data for HTMD tests and examples

    Acellera/htmd-data’s past year of commit activity
    Shell 0 1 0 0 Updated Dec 2, 2024
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