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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 <requirement type="set_environment">MOL2GSPAN_SCRIPT_PATH</requirement>
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7 </requirements>
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8 <command interpreter="python">
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9 mol2gspan.py
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10 --infile $infile
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11 --outfile $outfile
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12 --format $infile.ext
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13 </command>
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14 <inputs>
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15 <param format="smi,sdf,mol,inchi,mol2" name="infile" type="data"
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16 label="Input molecules" help=""/>
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17 </inputs>
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18 <outputs>
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19 <data format="gspan" name="outfile" label="gSpan from ${on_string}"/>
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20 </outputs>
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21 <tests>
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22 <test>
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23 <param name="infile" value="3_molceuls.sdf" />
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24 <output name="outfile" file="3_molecules.gspan" />
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25 </test>
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26 </tests>
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27 <help>
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28
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29 .. class:: infomark
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30
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31 **What it does**
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32
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33 That converter will convert arbitratry molecule files to the gSpan format.
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34
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35 </help>
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36 </tool>
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