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@molinfo-vienna

Molecular Informatics Vienna

Popular repositories

  1. CDPKit CDPKit Public

    The Chemical Data Processing Toolkit

    C++ 50 8

  2. apo2ph4 apo2ph4 Public

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

    Python 19 2

  3. commonHitsApproach commonHitsApproach Public

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

    Python 2 2

  4. GRAIL-Scripts GRAIL-Scripts Public

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

    Python 2 1

  5. phantomdragon phantomdragon Public

    phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS

    Jupyter Notebook 2

  6. FAME.AL FAME.AL Public

    Active learning for sites of metabolism prediction

    Jupyter Notebook 2 2

Repositories

Showing 10 of 15 repositories
  • CDPKit-Doc Public

    Repository hosting the online CDPKit documentation

    HTML 0 0 0 0 Updated May 30, 2024
  • software-development Public

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

    Jupyter Notebook 0 0 1 1 Updated May 30, 2024
  • nerdd-module Public

    Base package to create NERDD modules

    Python 0 BSD-3-Clause 0 0 0 Updated May 28, 2024
  • nerdd-kafka Public

    Run a NERDD module as a Kafka service

    Python 0 MIT 0 0 0 Updated May 28, 2024
  • CDPKit Public

    The Chemical Data Processing Toolkit

    C++ 50 LGPL-2.1 8 0 0 Updated May 23, 2024
  • GRAIL-Scripts Public

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

    Python 2 GPL-3.0 1 0 0 Updated May 17, 2024
  • Ligand-Interaction-Maps Public

    Analysis of MD-trajectories of ligand-receptor complexes regarding observable non-bonding interactions between the ligand and the residues of its binding site

    Python 0 GPL-3.0 0 0 0 Updated May 17, 2024
  • phantomdragon Public

    phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS

    Jupyter Notebook 2 MIT 0 0 0 Updated Mar 5, 2024
  • FAME.AL Public

    Active learning for sites of metabolism prediction

    Jupyter Notebook 2 MIT 2 1 0 Updated Mar 1, 2024
  • CDPKit-Utils Public

    CADD utility scripts based on CDPKit

    Python 0 GPL-3.0 1 0 0 Updated Feb 19, 2024

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