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Molecular Informatics Vienna

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  1. CDPKit CDPKit Public

    The Chemical Data Processing Toolkit

    C++ 86 11

  2. apo2ph4 apo2ph4 Public

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

    Python 25 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 7

  4. FAME.AL FAME.AL Public

    Active learning for sites of metabolism prediction

    Jupyter Notebook 4 4

  5. phantomdragon phantomdragon Public

    phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS

    Jupyter Notebook 3

  6. commonHitsApproach commonHitsApproach Public

    Implementation of the common hits approach published in DOI: 10.1021/acs.jcim.6b00674

    Python 2 2

Repositories

Showing 10 of 31 repositories
  • CDPKit-Doc Public

    Repository hosting the online CDPKit documentation

    HTML 0 0 0 0 Updated Apr 28, 2025
  • CDPKit Public

    The Chemical Data Processing Toolkit

    C++ 86 LGPL-2.1 11 0 0 Updated Apr 28, 2025
  • nerdd Public
    Starlark 0 BSD-3-Clause 2 0 0 Updated Apr 21, 2025
  • HTML 0 2 0 0 Updated Apr 21, 2025
  • cypstrate Public

    CYPstrate: Prediction of Cytochrome P450 substrates

    Python 1 BSD-3-Clause 2 0 0 Updated Apr 19, 2025
  • nerdd-link Public
    Python 0 BSD-3-Clause 1 0 0 Updated Apr 19, 2025
  • nerdd-backend Public
    Python 0 BSD-3-Clause 2 0 0 Updated Apr 17, 2025
  • nerdd-module Public

    Base package to create NERDD modules

    Python 1 BSD-3-Clause 1 0 0 Updated Apr 17, 2025
  • apo2ph4 Public

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

    Python 25 MIT 4 0 0 Updated Apr 17, 2025
  • AutoSOM Public

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

    Python 1 MIT 0 0 0 Updated Apr 10, 2025

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