view remove_protonation_state.xml @ 0:bdfd80d7586d draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 4a60df09ddf9dfcedad80f7b72a927198da2f755

<tool id="ctb_remove_protonation_state" name="Remove protonation state" version="0.1">
    <description>of every atom</description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
    <macros>
        <import>macros.xml</import>
    </macros>
    <expand macro="requirements"/>
    <command detect_errors="aggressive">
<![CDATA[
    python $__tool_directory__/remove_protonation_state.py
        -i $infile
        -o $outfile
        --iformat "${infile.ext}"
]]>
    </command>
    <inputs>
        <expand macro="infile_all_types"/>
    </inputs>
    <outputs>
        <expand macro="output_like_input"/>
    </outputs>
    <tests>
        <test>
            <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
            <output name="outfile" ftype="sdf" file="ob_remove_protonation_state.sdf" lines_diff="2" />
        </test>
    </tests>
    <help>
<![CDATA[

.. class:: infomark

**What this tool does**

Removes the protonation state of every atom.

-----

.. class:: infomark

**Cite**

`Open Babel`_

.. _Open Babel: http://openbabel.org/wiki/Main_Page

]]>
    </help>
    <expand macro="citations"/>
</tool>