The pmartR R package provides functionality for quality control, normalization, exploratory data analysis, and statistical analysis of mass spectrometry (MS) omics data, in particular proteomic (either at the peptide or the protein level), lipidomic, and metabolomic data.

Mendelian Randomization with Biomarker Associations for Causality with Outcomes

A parallel API crawler for the retrieval of Kyoto Encyclopedia of Genes and Genomes metabolic and genomics data.

A Knowledge Graph from public databases and scientific literature to extract associations between chemicals and diseases.

Microbe-Metabolite INteractions-based metabolic profiles Predictor

Python wrapper for ipath3

Understanding metabolism is fundamental in biomedical and plant research and the identification and quantification of thousands of metabolites by mass spectrometry in modern metabolomics is a prerequisite for elucidating this area. However, the identification of metabolites is a major bottleneck in traditional approaches hampering advances. Here…

a *biosynformatic* fingerprint to explore natural product distance and diversity

This package contains a Rshiny webtool developed to allow the calculation of the metabolic predictors developed by the groups of MOLEPI and LCBC (LUMC), from raw Nightingale Health 1H-NMR metabolomics data.

A computational tool for the prediction and identification of metabolites.

Keep track of date/dosage of medication administration history

Bioconductor R package for BridgeDb

Metfrag for Galaxy

Raw data and code for "The Metabolome Weakens RNA Helix Stability and Increases RNA Chemical Stability"

A Drug Metabolite & Toxicity Property Predictor Based on Graph Neural Network

Galaxy tools for BEAMSpy: Birmingham mEtabolite Annotation for Mass SpectroMetry (Python Package)

A pipeline to infer metabolite concentrations from 1D NMR data using BATMAN (Bayesian AuTomated Metabolite Analyser for NMR)

Enumeration of biosynthetic pathways from metabolic networks

Tools for Metabolomics and mass Spectrometry users