comparison modify/ob_genProp.xml @ 2:125da3a296ca draft default tip

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1:b52872a1755a

    <requirements>
        <requirement type="package" version="2.3.2">openbabel</requirement>
        <requirement type="package" version="0.1">cheminfolib</requirement>
    </requirements>
    <command interpreter="python">
    ob_genProp.py
      -i "${infile}"
      --iformat "${infile.ext}"
      --oformat "${output_opts.output_format_types}"
      #if $output_opts.header.value:
        --header $output_opts.header
      #end if
      -o "${outfile}"
  </command>
  <inputs>
    <param name="infile" type="data" format="sdf,mol,mol2,cml,inchi,smi" label="Select input file with multiple molecules."/>
    <conditional name="output_opts">
      <param name="output_format_types" type="select" label="Specify output format file">

        <param name="header" value="true" />
        <output name="outfile" ftype="sdf" file="ob_genprop_on_CID2244.tabular" />
    </test>
  </tests>
  <help>

.. class:: infomark

**What this tool does**

.. _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>
</tool>

2:125da3a296ca

    <requirements>
        <requirement type="package" version="2.3.2">openbabel</requirement>
        <requirement type="package" version="0.1">cheminfolib</requirement>
    </requirements>
    <command interpreter="python">
<![CDATA[
    ob_genProp.py
      -i "${infile}"
      --iformat "${infile.ext}"
      --oformat "${output_opts.output_format_types}"
      #if $output_opts.header.value:
        --header $output_opts.header
      #end if
      -o "${outfile}"
]]>
  </command>
  <inputs>
    <param name="infile" type="data" format="sdf,mol,mol2,cml,inchi,smi" label="Select input file with multiple molecules."/>
    <conditional name="output_opts">
      <param name="output_format_types" type="select" label="Specify output format file">

        <param name="header" value="true" />
        <output name="outfile" ftype="sdf" file="ob_genprop_on_CID2244.tabular" />
    </test>
  </tests>
  <help>
<![CDATA[

.. class:: infomark

**What this tool does**

.. _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>
</tool>