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@vdhooftcompmet Van der Hooft Computational Metabolomics Group

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    11 repositories

    • vdhooftcompmet.github.io

      Public
      Source code for the Van der Hooft group website.
      JavaScript
      •3•0•0•0•Updated Jul 17, 2026Jul 17, 2026

    • COMPASS

      Public
      COMPASS (COmpound Mapping and Prioritization through Activity and Spectral Similarity analysis) is a Snakemake/Python metabolomics workflow for prioritizing unk…
      Jupyter Notebook
      •1•0•0•0•Updated Jul 8, 2026Jul 8, 2026

    • MS2LDA

      Public
      Unsupervised Substructure Discovery using Topic Modelling with Automated Annotation.
      Jupyter Notebook
      •
      MIT License
      •6•21•6•0•Updated May 13, 2026May 13, 2026

    • group-website

      Public template
      Template for creating a static group website that can be hosted by GitHub Pages.
      JavaScript
      •
      MIT License
      •2•3•2•0•Updated Feb 24, 2026Feb 24, 2026

    • mFam-contributions

      Public
      Analysis of mFam contributions to MassBank
      Jupyter Notebook
      •2•0•0•0•Updated Feb 22, 2026Feb 22, 2026

    • metabomix

      Public
      A python-based workflow for metabolomics that runs various tools and subsequently integrates their results, thereby producing an annotated molecular network in …
      Python
      •2•1•0•1•Updated Jul 31, 2025Jul 31, 2025

    • CompMet_Tutorials

      Public
      Computational Metabolomics Practical Modules to discover Molecular Networking, Clustering, Mass Spectral and Structural Similarity, and Priotirization
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated May 28, 2025May 28, 2025

    • cms

      Public
      JavaScript
      •0•0•0•0•Updated Nov 16, 2024Nov 16, 2024

    • hot-topic-computational-metabolomics

      Public
      Code for recreating figures from our Hot Topic Computational Metabolomics paper.
      Jupyter Notebook
      •
      MIT License
      •2•3•0•0•Updated May 6, 2022May 6, 2022

    • cca_spectral_structural_embeddings

      Public
      Repository containing Jupyter scripts for MSc Thesis about using Canonical Correlation Analysis in combination with embeddings of MS spectra molecular structure…
      Jupyter Notebook
      •2•0•0•0•Updated Feb 25, 2022Feb 25, 2022

    • py-MUVR

      Public
      Multivariate modelling with minimally biased variable selection
      Jupyter Notebook
      •
      MIT License
      •3•0•0•0•Updated Jan 10, 2022Jan 10, 2022
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