Mercurial > repos > recetox > matchms
view macros.xml @ 2:67ed0d4f3724 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b974ff354fa375975050026482e1b6ded8005682
author | recetox |
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date | Thu, 08 Sep 2022 14:48:21 +0000 |
parents | f680068b7863 |
children | ba5e9bd05d5b |
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<macros> <token name="@TOOL_VERSION@">0.15.0</token> <xml name="creator"> <creator> <person givenName="Helge" familyName="Hecht" url="https://github.com/hechth" identifier="0000-0001-6744-996X" /> <person givenName="Zargham" familyName="Ahmad" url="https://github.com/zargham-ahmad" identifier="0000-0002-6096-224X" /> <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>