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@molinfo-vienna

Molecular Informatics Vienna

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  1. CDPKit CDPKit Public

    The Chemical Data Processing Toolkit

    C++ 83 11

  2. apo2ph4 apo2ph4 Public

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

    Python 23 4

  3. FAME.AL FAME.AL Public

    Active learning for sites of metabolism prediction

    Jupyter Notebook 4 4

  4. phantomdragon phantomdragon Public

    phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS

    Jupyter Notebook 3

  5. 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 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 28 repositories
  • cyplebrity Public
    molinfo-vienna/cyplebrity’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Feb 26, 2025
  • cypstrate Public

    CYPstrate: Prediction of Cytochrome P450 substrates

    molinfo-vienna/cypstrate’s past year of commit activity
    Python 1 BSD-3-Clause 2 0 0 Updated Feb 26, 2025
  • nerdd Public
    molinfo-vienna/nerdd’s past year of commit activity
    Starlark 0 BSD-3-Clause 1 0 0 Updated Feb 26, 2025
  • CDPKit-Doc Public

    Repository hosting the online CDPKit documentation

    molinfo-vienna/CDPKit-Doc’s past year of commit activity
    HTML 0 0 0 0 Updated Feb 25, 2025
  • FAME3R Public

    A brief re-implementation of the FAME.AL model

    molinfo-vienna/FAME3R’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Feb 25, 2025
  • molinfo-vienna/nerdd-frontend’s past year of commit activity
    HTML 0 1 0 0 Updated Feb 25, 2025
  • CDPKit Public

    The Chemical Data Processing Toolkit

    molinfo-vienna/CDPKit’s past year of commit activity
    C++ 83 LGPL-2.1 11 0 0 Updated Feb 21, 2025
  • nerdd-link Public
    molinfo-vienna/nerdd-link’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Feb 19, 2025
  • PharmacoMatch Public
    molinfo-vienna/PharmacoMatch’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Feb 13, 2025
  • nerdd-backend Public
    molinfo-vienna/nerdd-backend’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Feb 7, 2025

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