pymetfrag 0.5.1

Python wrapper of metfrag 2.3 for ms/ms based identification of LCMS data

This libraries wraps Metfrag. It needs pandas installed and works nicely with emzed, though emzed is not mandatory.

MetFrag is a freely available software for the annotaion of high precision tandem mass spectra of metabolites which is a first and critical step for the identification of a molecule’s 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.