metabolomics topic
npdtools
Natural Product Discovery tools -- a toolkit containing various pipelines for in silico analysis of natural product mass spectrometry data
q2-qemistree
Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".
Optimus
Workflow for LC-MS feature analysis and spatial mapping
OmicsSuite.github.io
OmicsSuite website for releasing new version.
nmdc-schema
National Microbiome Data Collaborative (NMDC) unified data model
CompoundDb
Creating and using (chemical) compound databases
ili
Web-based software for visualization of molecular maps in 2D and 3D
ms-mint
Targeted metabolomics with Python
sirius
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
sirius-libs
sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java