comparison mol2gspan.xml @ 0:99091a5d5c84 draft

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0:99091a5d5c84

<tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.1">
    <description>converter</description>
    <requirements>
        <requirement type="package" version="2.3.2">openbabel</requirement>
        <requirement type="set_environment">EDEN_SCRIPT_PATH</requirement>
    </requirements>
    <command>
        obabel -i smi -o sdf $infile | \$EDEN_SCRIPT_PATH/mol2gspan.py --infile - --outfile $outfile
    </command>
    <inputs>
        <param format="smi,sdf,mol,inchi,mol2" name="infile" type="data" 
            label="Input molecules" help=""/>
    </inputs>
    <outputs>
        <data format="gspan" name="outfile" label="gSpan from ${on_string}"/>
    </outputs>
    <tests>
        <test>
            <param name="infile" value="3_molceuls.sdf" />
            <output name="outfile" file="3_molecules.gspan" />
        </test>
    </tests>
    <help>

.. class:: infomark

**What it does** 

That converter will convert arbitratry molecule files to the gSpan format.

    </help>
</tool>