view filter_compounds.xml @ 1:6c5df3eeb768 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/filter_compounds commit b757d35278216a1f43bd53ea687a951b005e47df

<tool id="filter_orgmet_anorg" name="Filter organometallics and/or anorganics" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <description>from a library of compounds</description>
    <macros>
        <import>macros.xml</import>
    </macros>
    <expand macro="creator"/>
    <expand macro="requirements"/>
    <command detect_errors="aggressive">
        <![CDATA[
            python '$__tool_directory__/filter_compounds.py'
              -i '${infile}'
              -o '${outfile}'
              $metorg
              $anorg
        ]]>
    </command>
    <inputs>
        <param name="infile" type="data" format="smi" label="Select input file"
               help="Currently only SMILES identifiers are allowed as an input."/>
        <param name="metorg" type="boolean" checked="false" truevalue="-m" falsevalue=""
               label="Filter out organometallic compounds?"/>
        <param name="anorg" type="boolean" checked="false" truevalue="-a" falsevalue=""
               label="Filter out anorganic compounds?"/>
    </inputs>
    <outputs>
        <data format="smi" name="outfile"/>
    </outputs>
    <tests>
        <test>
            <param name="infile" ftype="smi" value="input_all.smi"/>
            <param name="metorg" value="true"/>
            <param name="anorg" value="true"/>
            <output name="outfile" ftype="smi" file="output_all.smi"/>
        </test>
        <test>
            <param name="infile" ftype="smi" value="input_all_table.smi"/>
            <param name="metorg" value="true"/>
            <param name="anorg" value="true"/>
            <output name="outfile" ftype="smi" file="output_all_table.smi"/>
        </test>
    </tests>
    <help>
        <![CDATA[
            @HELP@
        ]]>
    </help>
    <citations>
        <citation type="doi">https://doi.org/10.5281/zenodo.6035335</citation>
    </citations>
</tool>