Mercurial > repos > bgruening > chemical_datatypes
view datatypes/mol_to_smi_converter.xml @ 0:af7b6c6ee439 draft
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author | bgruening |
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date | Tue, 25 Dec 2012 05:16:25 -0500 |
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<tool id="CONVERTER_mol_to_smi" name="MOL to SMILES" version="1.0.0"> <description></description> <command >obabel -imol $input -osmi -O $output -e 2>&1</command> <inputs> <param name="input" type="data" format="mol" label="Molecules in MOL-format"/> </inputs> <outputs> <data name="output" format="smi"/> </outputs> <requirements> <requirement type="binary">obabel</requirement> </requirements> <help> </help> </tool>