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@Acellera

Acellera

Towards Computerized Drug Discovery

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  1. htmd Public

    HTMD: Programming Environment for Molecular Discovery

    Rich Text Format 267 61

  2. moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Python 217 37

Repositories

Showing 10 of 30 repositories
  • atm Public
    Python 2 2 0 0 Updated Apr 4, 2025
  • moleculekit Public

    MoleculeKit: Your favorite molecule manipulation kit

    Python 217 37 7 1 Updated Apr 4, 2025
  • openmm-feedstock-acellera Public

    openmm-feedstock

    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

    Jupyter Notebook 9 1 2 0 Updated Apr 3, 2025
  • htmd Public

    HTMD: Programming Environment for Molecular Discovery

    Rich Text Format 267 61 6 0 Updated Mar 31, 2025
  • func2argparse Public

    Converts python functions to argparse objects

    Python 2 0 0 0 Updated Mar 11, 2025
  • htmd-data Public

    Data for HTMD tests and examples

    Shell 0 1 0 0 Updated Dec 2, 2024
  • acegen-open Public

    Language models for drug discovery using torchrl

    Python 79 MIT 13 2 2 Updated Nov 18, 2024
  • jobqueues Public

    jobschedules extracted from htmd/htmd/queues

    Python 0 0 0 0 Updated Oct 11, 2024
  • rDock Public Forked from CBDD/rDock

    Fork of rDock to build for Ubuntu conda release

    C++ 0 LGPL-3.0 22 0 0 Updated Aug 19, 2024
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