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view smi_to_cml_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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<tool id="CONVERTER_SMILES_to_cml" name="SMILES to CML" version="1.0.0">
    <description></description>
    <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism>
    <requirements>
        <requirement type="package" version="2.3.2">openbabel</requirement>
    </requirements>
    <command >obabel -ismi "${input}" -ocml -O "${output}" -e 2>&#38;1</command>
    <inputs>
        <param name="input" type="data" format="smi" label="Molecules in SMILES format"/>
    </inputs>
    <outputs>
        <data name="output" format="cml"/>
    </outputs>
    <help>
    </help>
</tool>