Mercurial > repos > recetox > matchms
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author | recetox |
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date | Tue, 22 Mar 2022 16:07:32 +0000 |
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children | f680068b7863 |
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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>