Mercurial > repos > recetox > matchms_formatter
view macros.xml @ 5:f856dedd5486 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit c32f579c38aef4c2c5d088e6c1c9e522bc0a1a12"
author | recetox |
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date | Thu, 17 Mar 2022 12:27:36 +0000 |
parents | e2a1dbeba196 |
children | 371eba89ba4c |
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<macros> <token name="@TOOL_VERSION@">0.14.0</token> <xml name="creator"> <creator> <person givenName="Helge" familyName="Hecht" url="https://github.com/hechth" identifier="0000-0001-6744-996X" /> <organization url="https://www.recetox.muni.cz/" email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" name="RECETOX MUNI" /> </creator> </xml> <token name="@HELP_matchms@"> <![CDATA[ Documentation For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst and https://matchms.readthedocs.io/en/latest/. Upstream Tools +-----------+---------------+--------+-----------+ | Name | Output File | Format | Parameter | +===========+===============+========+===========+ | RAMClustR | Mass spectra | msp | references| +-----------+---------------+--------+-----------+ | RAMClustR | Mass spectra | msp | queries | +-----------+---------------+--------+-----------+ Downstream Tools The outputs are two tsv datasets. One containing the similarity scores and the other number of matched peaks. ]]> </token> <token name="@HELP_formatter@"> <![CDATA[ Usage This tool creates user friendly tables from the data matrices produces by matchms. The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. Input Table Format The tool expects two data matrices with the format as depicted below. The tool assumes the reference compound labels as row labels and the query labels as column labels (as naturally outputted by matchms). +----------+------+------+-----+ | | C001 | C002 | ... | +==========+======+======+=====+ | Perylene | 0.1 | 0.0 | ... | +----------+------+------+-----+ | Glycine | 0.5 | 0.34 | ... | +----------+------+------+-----+ | ... | ... | ... | ... | +----------+------+------+-----+ Output Table Format +----------+-----------+---------+--------+ | query | reference | matches | scores | +==========+===========+=========+========+ | C001 | Glycine | 6 | 0.5 | +----------+-----------+---------+--------+ | C002 | Glycine | 3 | 0.34 | +----------+-----------+---------+--------+ | ... | ... | ... | ... | +----------+-----------+---------+--------+ ]]> </token> </macros>