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1 <tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.1">
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2 <description>converter</description>
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3 <requirements>
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4 <requirement type="package" version="2.3.2">openbabel</requirement>
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5 <requirement type="set_environment">EDEN_SCRIPT_PATH</requirement>
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6 </requirements>
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7 <command>
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8 obabel -i smi -o sdf $infile | \$EDEN_SCRIPT_PATH/mol2gspan.py --infile - --outfile $outfile
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9 </command>
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10 <inputs>
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11 <param format="smi,sdf,mol,inchi,mol2" name="infile" type="data"
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12 label="Input molecules" help=""/>
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13 </inputs>
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14 <outputs>
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15 <data format="gspan" name="outfile" label="gSpan from ${on_string}"/>
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16 </outputs>
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17 <tests>
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18 <test>
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19 <param name="infile" value="3_molceuls.sdf" />
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20 <output name="outfile" file="3_molecules.gspan" />
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21 </test>
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22 </tests>
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23 <help>
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24
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25 .. class:: infomark
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26
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27 **What it does**
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28
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29 That converter will convert arbitratry molecule files to the gSpan format.
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30
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31 </help>
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32 </tool>
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