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view datatypes/smi_to_sdf_converter.xml @ 0:af7b6c6ee439 draft

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author bgruening
date Tue, 25 Dec 2012 05:16:25 -0500
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<tool id="CONVERTER_SMILES_to_sdf" name="SMILES to SDF" version="1.0.0">
    <description></description>
    <command >obabel -ismi $input -osdf -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="sdf"/>
    </outputs>
    <requirements>
        <requirement type="binary">obabel</requirement>
    </requirements>
    <help>
    </help>
</tool>