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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. 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 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 29 repositories
  • 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 Mar 5, 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 Mar 5, 2025
  • nerdd-core Public
    molinfo-vienna/nerdd-core’s past year of commit activity
    0 BSD-3-Clause 0 0 0 Updated Mar 4, 2025
  • molinfo-vienna/nerdd-frontend’s past year of commit activity
    HTML 0 1 0 0 Updated Mar 4, 2025
  • nerdd Public
    molinfo-vienna/nerdd’s past year of commit activity
    Starlark 0 BSD-3-Clause 1 0 0 Updated Mar 4, 2025
  • hitdexter Public
    molinfo-vienna/hitdexter’s past year of commit activity
    Gherkin 0 BSD-3-Clause 1 0 0 Updated Mar 3, 2025
  • graphRAG Public

    A GraphRAG System that combines a Knowledge Graph with an LLM

    molinfo-vienna/graphRAG’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 2, 2025
  • np-scout Public
    molinfo-vienna/np-scout’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Mar 1, 2025
  • nerdd-module Public

    Base package to create NERDD modules

    molinfo-vienna/nerdd-module’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Mar 1, 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 28, 2025

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