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@molinfo-vienna

Molecular Informatics Vienna

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  1. CDPKit CDPKit Public

    The Chemical Data Processing Toolkit

    C++ 97 13

  2. apo2ph4 apo2ph4 Public

    A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

    Python 30 4

  3. GRADE GRADE Public

    This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X-GRADE) and the scripts necessary to reproduce the results o…

    Jupyter Notebook 10

  4. aweSOM aweSOM Public

    A GNN model for the prediction of SoMs in small organic molecules.

    Python 7 1

  5. FAME.AL FAME.AL Public

    Active learning for sites of metabolism prediction

    Jupyter Notebook 6 5

  6. AutoSOM AutoSOM Public

    Automatically annotates the Sites of Metabolism (SoMs) of substrate-metabolite pairs.

    Python 5

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