Mercurial > repos > iuc > molecule_datatypes
annotate smi_to_cml_converter.xml @ 0:85eca06eefc6 draft default tip
Uploaded
| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2013 03:19:26 -0400 |
| parents | |
| children |
| rev | line source |
|---|---|
| 0 | 1 <tool id="CONVERTER_SMILES_to_cml" name="SMILES to CML" 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 -ismi "${input}" -ocml -O "${output}" -e 2>&1</command> | |
| 8 <inputs> | |
| 9 <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> | |
| 10 </inputs> | |
| 11 <outputs> | |
| 12 <data name="output" format="cml"/> | |
| 13 </outputs> | |
| 14 <help> | |
| 15 </help> | |
| 16 </tool> |