view msp_merge.xml @ 1:d38d73004bba draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit b757d35278216a1f43bd53ea687a951b005e47df
author recetox
date Wed, 20 Mar 2024 12:28:31 +0000
parents c2862090e321
children
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<tool id="msp_merge" name="Merge MSP Spectra" version="0.1.0" python_template_version="3.5">
   <creator>
        <person
            givenName="Wudmir"
            familyName="Rojas"
            url="https://github.com/wverastegui"
            identifier="0000-0001-7036-9987" />
        <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>
    <description>Merge MSP Spectra files</description>
    <requirements>
         <requirement type="package" version="0.14.0">matchms</requirement>
    </requirements>
    <command detect_errors="exit_code"><![CDATA[
       #set newinput = str("' '").join([str($f) for $f in $files])
        python3  $__tool_directory__/msp_merge.py
        --filenames    '$newinput'
        --outfilename  '$outfile'
    ]]></command>
    <inputs>
        <param name="files" type="data" format="msp" multiple="true"/>
    </inputs>
    <outputs>
        <data name="outfile" format="msp" />
    </outputs>
    <tests>
         <test>
            <param name="files" value="1-NITROPYRENE.msp,23-DICHLOROPHENOL.msp,24-DICHLOROPHENOL.msp" ftype="msp"/>
            <output name="outfile" file="sample_output.msp" ftype="msp" />
        </test>
    </tests> 
    <help><![CDATA[
        MSPmerge handles input/output files in MSP format using the matchms.importing and matchms.exporting modules (https://matchms.readthedocs.io/en/latest/index.html).
    ]]></help>

    <citations>
        <citation type="doi">https://doi.org/10.5281/zenodo.6035335</citation>
    </citations>
</tool>