Mercurial > repos > bgruening > chemical_datatypes

view datatypes/sdf_to_inchi_converter.xml @ 0:af7b6c6ee439 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
initial commit
author bgruening
date Tue, 25 Dec 2012 05:16:25 -0500
parents
children
line wrap: on
line source

<tool id="CONVERTER_sdf_to_inchi" name="SDF to InChI" version="1.0.0">
    <description></description>
    <command >obabel -isdf $input -oinchi -O $output -e 2>&#38;1</command>
    <inputs>
        <param name="input" type="data" format="sdf" label="Molecules in SD-format"/>
    </inputs>
    <outputs>
        <data name="output" format="inchi"/>
    </outputs>
    <requirements>
        <requirement type="binary">obabel</requirement>
    </requirements>
    <help>
    </help>
</tool>