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comparison mol_to_smi_converter.xml @ 0:85eca06eefc6 draft default tip

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author bgruening
date Thu, 15 Aug 2013 03:19:26 -0400
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1 <tool id="CONVERTER_mol_to_smi" name="MOL to SMILES" version="1.0.0">
2 <description></description>
3 <requirements>
4 <requirement type="package" version="2.3.2">openbabel</requirement>
5 </requirements>
6 <command >obabel -imol "${input}" -osmi -O "${output}" -e 2>&#38;1</command>
7 <inputs>
8 <param name="input" type="data" format="mol" label="Molecules in MOL-format"/>
9 </inputs>
10 <outputs>
11 <data name="output" format="smi"/>
12 </outputs>
13 <help>
14 </help>
15 </tool>