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Molecular Informatics Vienna

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  1. CDPKit CDPKit Public

    The Chemical Data Processing Toolkit

    C++ 72 9

  2. apo2ph4 apo2ph4 Public

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

    Python 23 3

  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. commonHitsApproach commonHitsApproach Public

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

    Python 2 2

  6. GRAIL-Scripts GRAIL-Scripts Public

    Python scripts implementing the workflow for the calculation of feature interaction and atom density grids

    Python 2 1

Repositories

Showing 10 of 17 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 Nov 2, 2024
  • nerdd-link Public
    molinfo-vienna/nerdd-link’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Nov 2, 2024
  • cypstrate Public

    CYPstrate: Prediction of Cytochrome P450 substrates

    molinfo-vienna/cypstrate’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Nov 2, 2024
  • CDPKit Public

    The Chemical Data Processing Toolkit

    molinfo-vienna/CDPKit’s past year of commit activity
    C++ 72 LGPL-2.1 9 0 0 Updated Nov 1, 2024
  • nerdd-frontend Public
    molinfo-vienna/nerdd-frontend’s past year of commit activity
    HTML 0 1 0 0 Updated Oct 31, 2024
  • aweSOM Public

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

    molinfo-vienna/aweSOM’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Oct 31, 2024
  • 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 Oct 27, 2024
  • 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 of the paper "GRADE and X-GRADE: Unveiling novel Protein-Ligand Interaction Fingerprints based on GRAIL-Scores"

    molinfo-vienna/GRADE’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Oct 16, 2024
  • phantomdragon Public

    phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS

    molinfo-vienna/phantomdragon’s past year of commit activity
    Jupyter Notebook 3 MIT 0 0 0 Updated Oct 15, 2024
  • software-development Public

    The public wiki for the Molecular Informatics group at the University of Vienna

    molinfo-vienna/software-development’s past year of commit activity
    0 0 0 0 Updated Aug 27, 2024
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