Mercurial > repos > iuc > molecule_datatypes
annotate inchi_to_mol_converter.xml @ 0:85eca06eefc6 draft default tip
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author | bgruening |
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date | Thu, 15 Aug 2013 03:19:26 -0400 |
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rev | line source |
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0 | 1 <tool id="CONVERTER_inchi_to_mol" name="InChI to MOL" version="1.0.0"> |
2 <description></description> | |
3 <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> | |
4 <requirements> | |
5 <requirement type="package" version="2.3.2">openbabel</requirement> | |
6 </requirements> | |
7 <command >obabel -iinchi "${input}" -omol -O "${output}" -e 2>&1</command> | |
8 <inputs> | |
9 <param name="input" type="data" format="inchi" label="Molecules in InChI-format"/> | |
10 </inputs> | |
11 <outputs> | |
12 <data name="output" format="mol"/> | |
13 </outputs> | |
14 <help> | |
15 </help> | |
16 </tool> |