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  1. oddt/oddtoddt/oddtPublic

    Open Drug Discovery Toolkit

    Python 470 127

  2. rdkit/rdkitrdkit/rdkitPublic

    The official sources for the RDKit library

    HTML 3.6k 1k

  3. openbabel/openbabelopenbabel/openbabelPublic

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

    C++ 1.4k 481

  4. ajtulloch/sklearn-compiledtreesajtulloch/sklearn-compiledtreesPublic

    Compiled Decision Trees for scikit-learn

    Python 230 37

  5. oddt/rfscorevsoddt/rfscorevsPublic

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

    Jupyter Notebook 49 13

  6. oddt/rfscorevs_binaryoddt/rfscorevs_binaryPublic

    RF-Score-VS binary

    Python 33 9