Van der Hooft Computational Metabolomics Group
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Repositories
- COMPASS Public Forked from arnelammers/COMPASS
COMPASS (COmpound Mapping and Prioritization through Activity and Spectral Similarity analysis) is a Snakemake/Python metabolomics workflow for prioritizing unknown compounds based on spectral similarity and predicted bioactivity.
- group-website Public template
Template for creating a static group website that can be hosted by GitHub Pages.
- mFam-contributions Public Forked from ECharria/mFam-contributions
Analysis of mFam contributions to MassBank
- metabomix Public Forked from Timh-01/metabomix
A python-based workflow for metabolomics that runs various tools and subsequently integrates their results, thereby producing an annotated molecular network in GraphML format.
- CompMet_Tutorials Public Forked from kevinmildau/moduleCompMet2024May
Computational Metabolomics Practical Modules to discover Molecular Networking, Clustering, Mass Spectral and Structural Similarity, and Priotirization
- cms Public
- hot-topic-computational-metabolomics Public
Code for recreating figures from our Hot Topic Computational Metabolomics paper.
- cca_spectral_structural_embeddings Public Forked from nienkevanunen/cca_spectral_structural_embeddings
Repository containing Jupyter scripts for MSc Thesis about using Canonical Correlation Analysis in combination with embeddings of MS spectra molecular structures of metabolites.
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