metfrag

downloads

MetFrag is a freely available software for the annotation of high precision tandem mass spectra of metabolites which is a first and critical step for the identification of a molecular structure. Candidate molecules of different databases are fragmented in silico and matched against mass to charge values. A score calculated using the fragment peak matches gives hints to the quality of the candidate spectrum assignment.

Home http://c-ruttkies.github.io/MetFrag/
Versions 2.3.1
License GNU Lesser General Public License version 2.1 or later.
Recipe https://github.com/bioconda/bioconda-recipes/tree/master/recipes/metfrag

Installation

With an activated Bioconda channel (see 2. Set up channels), install with:

conda install metfrag

and update with:

conda update metfrag

docker

A Docker container is available at https://quay.io/repository/biocontainers/metfrag.