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    23 repositories

    • nerdd

      Public
      Starlark
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Jan 18, 2025Jan 18, 2025

    • nerdd-frontend

      Public
      HTML
      •1•0•0•0•Updated Jan 18, 2025Jan 18, 2025

    • nerdd-link

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Jan 18, 2025Jan 18, 2025

    • nerdd-module

      Public
      Base package to create NERDD modules
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Jan 17, 2025Jan 17, 2025

    • CDPKit-Doc

      Public
      Repository hosting the online CDPKit documentation
      HTML
      •0•0•0•0•Updated Jan 17, 2025Jan 17, 2025

    • CDPKit

      Public
      The Chemical Data Processing Toolkit
      chemoinformatics
      C++
      •
      GNU Lesser General Public License v2.1
      •11•80•1•0•Updated Jan 17, 2025Jan 17, 2025

    • cypstrate

      Public
      CYPstrate: Prediction of Cytochrome P450 substrates
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•1•0•0•Updated Jan 15, 2025Jan 15, 2025

    • nerdd-backend

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Jan 9, 2025Jan 9, 2025

    • nerdd-cli

      Public
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jan 7, 2025Jan 7, 2025

    • cyplebrity

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Jan 3, 2025Jan 3, 2025

    • aweSOM

      Public
      A GNN model for the prediction of SoMs in small organic molecules.
      Python
      •
      MIT License
      •0•2•0•0•Updated Dec 10, 2024Dec 10, 2024

    • coding_standards_test

      Public
      Python
      •0•0•0•0•Updated Dec 9, 2024Dec 9, 2024

    • software-development

      Public
      The public wiki for the Molecular Informatics group at the University of Vienna
      0•1•0•0•Updated Dec 9, 2024Dec 9, 2024

    • FAME.AL

      Public
      Active learning for sites of metabolism prediction
      Jupyter Notebook
      •
      MIT License
      •4•4•1•0•Updated Nov 18, 2024Nov 18, 2024

    • hitdexter

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Nov 12, 2024Nov 12, 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"
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Oct 16, 2024Oct 16, 2024

    • phantomdragon

      Public
      phARMACOPHORE BaSED SCORInG FUNCtIoN IMPLEmENTATIONS USING drUG INTERaCTION gRAIL SCoRE CALCULATIOnS
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Oct 15, 2024Oct 15, 2024

    • GRAIL-Scripts

      Public
      Python scripts implementing the workflow for the calculation of feature interaction and atom density grids
      Python
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated May 17, 2024May 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
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated May 17, 2024May 17, 2024

    • CDPKit-Utils

      Public
      CADD utility scripts based on CDPKit
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Feb 19, 2024Feb 19, 2024

    • acm-hamburg-legacy

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 8, 2023Dec 8, 2023

    • commonHitsApproach

      Public
      Implementation of the common hits approach published in DOI: 10.1021/acs.jcim.6b00674
      Python
      •2•2•0•0•Updated May 15, 2023May 15, 2023

    • apo2ph4

      Public
      A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
      Python
      •
      GNU General Public License v3.0
      •4•23•0•0•Updated Mar 7, 2023Mar 7, 2023