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1
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1 <tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.2">
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0
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2 <description>converter</description>
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3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10" shared_inputs="" merge_outputs="outfile"></parallelism>
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4 <requirements>
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5 <requirement type="package" version="2.3.2">openbabel</requirement>
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6 </requirements>
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2
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7 <xml name="stdio">
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8 <stdio>
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9 <exit_code range="1:" />
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10 <exit_code range=":-1" />
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11 <regex match="Error" />
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12 <regex match="Exception" />
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13 </stdio>
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14 </xml>
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1
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15 <command interpreter="python">
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16 mol2gspan.py
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17 --infile $infile
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18 --outfile $outfile
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19 --format $infile.ext
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0
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20 </command>
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21 <inputs>
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22 <param format="smi,sdf,mol,inchi,mol2" name="infile" type="data"
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23 label="Input molecules" help=""/>
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24 </inputs>
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25 <outputs>
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26 <data format="gspan" name="outfile" label="gSpan from ${on_string}"/>
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27 </outputs>
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28 <tests>
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29 <test>
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30 <param name="infile" value="3_molceuls.sdf" />
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31 <output name="outfile" file="3_molecules.gspan" />
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32 </test>
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33 </tests>
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34 <help>
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35
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36 .. class:: infomark
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37
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38 **What it does**
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39
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40 That converter will convert arbitratry molecule files to the gSpan format.
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41
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42 </help>
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43 </tool>
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