Mercurial > repos > recetox > matchms_formatter
diff macros.xml @ 0:60f34912b3de draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author | recetox |
---|---|
date | Tue, 22 Mar 2022 16:08:45 +0000 |
parents | |
children | 28a252f3b682 |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Mar 22 16:08:45 2022 +0000 @@ -0,0 +1,70 @@ +<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>