Projects in Awesome Lists tagged with structure-elucidation
A curated list of projects in awesome lists tagged with structure-elucidation .
https://github.com/sirius-ms/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)
bioinformatics cheminformatics csi-fingerid denovo fingerid fragmentation-trees isotope-pattern java mass-spectra mass-spectrometry metabolomics molecular-formulas molecular-structures ms-data ms-spectra science sirius structure-elucidation
Last synced: 18 Feb 2026
https://github.com/michaelwenk/sherlock
Web Services for Computer-Assisted Structure Elucidation (CASE)
docker nmr-spectroscopy nmrshiftdb pylsd structure-elucidation
Last synced: 23 Aug 2025
https://github.com/michaelwenk/sherlock-frontend
Frontend for Sherlock
docker nmr-spectroscopy nmrshiftdb pylsd structure-elucidation
Last synced: 11 Apr 2026