Mercurial > repos > recetox > msp_split

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
author recetox
date Fri, 25 Mar 2022 15:38:00 +0000
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<tool id="splitmsp" name="Split 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>Split MSP spectra file</description>
    <requirements>
         <requirement type="package" version="0.14.0">matchms</requirement>
    </requirements>
    <command detect_errors="exit_code"><![CDATA[
        python3  '$__tool_directory__/splitMSP.py'
        --filename '$msp_input'
        --outdir   'output' 
    ]]></command>
    <inputs>
        <param type="data" name="msp_input" format="msp" 
               help="Use keyword 'compound_name', 'compoundname' or 'name' to identify individual spectra."/>
    </inputs>
    <outputs>
        <collection  format="msp" name="sample" type="list">
            <discover_datasets pattern="__designation_and_ext__" ext="msp" directory="output"/>
        </collection >
    </outputs>
    <tests>
        <test>
            <param name="msp_input" value="sample_input.msp"  />
            <output_collection name="sample" type="list">
                <element name="1NITROPYRENE"         file="1NITROPYRENE.msp"         ftype="msp" compare="contains"/>
                <element name="35DICHLOROPHENOL"     file="35DICHLOROPHENOL.msp"     ftype="msp" compare="contains"/>
                <element name="34DICHLOROPHENOL"     file="34DICHLOROPHENOL.msp"     ftype="msp" compare="contains"/>
                <element name="26DICHLOROPHENOL"     file="26DICHLOROPHENOL.msp"     ftype="msp" compare="contains"/>
                <element name="25DICHLOROPHENOL"     file="25DICHLOROPHENOL.msp"     ftype="msp" compare="contains"/>
                <element name="24DINITROPHENOL"      file="24DINITROPHENOL.msp"      ftype="msp" compare="contains"/>
                <element name="24DICHLOROPHENOL"     file="24DICHLOROPHENOL.msp"     ftype="msp" compare="contains"/>
                <element name="246TRICHLOROPHENOL"   file="246TRICHLOROPHENOL.msp"   ftype="msp" compare="contains"/>
                <element name="245TRICHLOROPHENOL"   file="245TRICHLOROPHENOL.msp"   ftype="msp" compare="contains"/>
                <element name="23DICHLOROPHENOL"     file="23DICHLOROPHENOL.msp"     ftype="msp" compare="contains"/>
            </output_collection>
        </test>
    </tests> 
    <help><![CDATA[
        Splitmsp handles input/output files in MSP format using the matchms.importing and matchms.exporting modules (https://matchms.readthedocs.io/en/latest/index.html).
    ]]></help>
</tool>