recipe metfrag

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.

Homepage:

http://c-ruttkies.github.io/MetFrag/

License:

GNU Lesser General Public License version 2.1 or later.

Recipe:

/metfrag/meta.yaml

package metfrag

(downloads) docker_metfrag

versions:

2.4.5-5,  2.4.5-4,  2.4.5-3,  2.4.5-1,  2.4.2-2,  2.4.2-1,  2.4.2-0,  2.3.1-1,  2.3.1-0

depends openjdk:

>=7

depends parallel:

depends unzip:

depends zip:

requirements:

Installation

You need a conda-compatible package manager (currently either micromamba, mamba, or conda) and the Bioconda channel already activated (see set-up-channels).

While any of above package managers is fine, it is currently recommended to use either micromamba or mamba (see here for installation instructions). We will show all commands using mamba below, but the arguments are the same for the two others.

Given that you already have a conda environment in which you want to have this package, install with:

   mamba install metfrag

and update with::

   mamba update metfrag

To create a new environment, run:

mamba create --name myenvname metfrag

with myenvname being a reasonable name for the environment (see e.g. the mamba docs for details and further options).

Alternatively, use the docker container:

   docker pull quay.io/biocontainers/metfrag:<tag>

(see `metfrag/tags`_ for valid values for ``<tag>``)

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Link to this page

Render an install-with-bioconda badge with the following MarkDown:

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