comparison ob_genProp.xml @ 15:50eaae9df8d3 draft default tip

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf

14:b249bf9be0d1

<tool id="openbabel_genProp" name="Compute physico-chemical properties" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <description>for a set of molecules</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>
        <token name="@GALAXY_VERSION@">0</token>
    </macros>
    <expand macro="requirements"/>
    <command detect_errors="aggressive">
<![CDATA[
    python '$__tool_directory__/ob_genProp.py'

.. |Spectrophores (TM)| unicode:: Spectrophores U+2122

`Open Babel`_

.. _Open Babel: http://openbabel.org/wiki/Main_Page
.. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf
.. _Silicos: http://openbabel.org/docs/dev/Fingerprints/spectrophore.html


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

15:50eaae9df8d3

<tool id="openbabel_genProp" name="Compute physico-chemical properties" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <description>for a set of molecules</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>
        <token name="@GALAXY_VERSION@">1</token>
    </macros>
    <expand macro="requirements"/>
    <command detect_errors="aggressive">
<![CDATA[
    python '$__tool_directory__/ob_genProp.py'

.. |Spectrophores (TM)| unicode:: Spectrophores U+2122

`Open Babel`_

.. _Open Babel: https://open-babel.readthedocs.io/en/latest/index.html
.. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf
.. _Silicos: https://open-babel.readthedocs.io/en/latest/Fingerprints/spectrophore.html


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