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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 263 61

  2. moleculekit moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Python 206 38

Repositories

Showing 10 of 28 repositories
  • 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 8 0 0 0 Updated Jan 8, 2025
  • htmd Public

    HTMD: Programming Environment for Molecular Discovery

    Acellera/htmd’s past year of commit activity
    Rich Text Format 263 61 4 0 Updated Jan 3, 2025
  • moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Acellera/moleculekit’s past year of commit activity
    Python 206 38 7 1 Updated Jan 2, 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
  • acegen-open Public

    Language models for drug discovery using torchrl

    Acellera/acegen-open’s past year of commit activity
    Python 75 MIT 11 0 0 Updated Nov 18, 2024
  • jobqueues Public

    jobschedules extracted from htmd/htmd/queues

    Acellera/jobqueues’s past year of commit activity
    Python 0 0 0 0 Updated Oct 11, 2024
  • func2argparse Public

    Converts python functions to argparse objects

    Acellera/func2argparse’s past year of commit activity
    Python 2 0 0 0 Updated Aug 26, 2024
  • rDock Public Forked from CBDD/rDock

    Fork of rDock to build for Ubuntu conda release

    Acellera/rDock’s past year of commit activity
    C++ 0 LGPL-3.0 21 0 0 Updated Aug 19, 2024
  • sellers Public

    Hosting for Seller's dataset

    Acellera/sellers’s past year of commit activity
    0 0 0 0 Updated Jan 24, 2024
  • ffevaluation Public

    Forcefield evaluation in python using numba

    Acellera/ffevaluation’s past year of commit activity
    Python 4 2 2 0 Updated Jan 4, 2024
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