Version: 0.1
Run MetFrag in batch mode in a container.
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 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. The Metfrag-CLI-Batch container gets either a file or folder containing parameter inputs for MetFrag-CLI (https://github.com/c-ruttkies/MetFragRelaunched) to process them in batch mode.
- Annotation of fragments
- Annotation / MS
- Metabolomics
- LC-MS/MS
- Christoph Ruttkies (IPB-Halle)
- Christoph Ruttkies (IPB-Halle)
docker build -t metfrag-cli-batch .
For direct docker usage:
docker run -v /data:/data metfrag-cli-batch InputFile=/data/parameters.txt