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Pinned

  1. oddt/oddt oddt/oddt Public

    Open Drug Discovery Toolkit

    Python 397 115

  2. rdkit/rdkit rdkit/rdkit Public

    The official sources for the RDKit library

    HTML 2.5k 843

  3. openbabel/openbabel openbabel/openbabel Public

    Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

    C++ 1k 405

  4. ajtulloch/sklearn-compiledtrees ajtulloch/sklearn-compiledtrees Public

    Compiled Decision Trees for scikit-learn

    Python 224 37

  5. oddt/rfscorevs oddt/rfscorevs Public

    RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening

    Jupyter Notebook 44 10

  6. oddt/rfscorevs_binary oddt/rfscorevs_binary Public

    RF-Score-VS binary

    Python 27 7