comparison change_title_to_metadata_value.xml @ 7:9c15e92bed39 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e

6:3bf4dcc945f9

<tool id="openbabel_change_title" name="Change Title" version="@VERSION@.0">
    <description>to meta-data value.</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"/>

            --key '${key}'
            --outfile '${outfile}'
]]>
    </command>
    <inputs>
        <param name="infile" type="data" format="sdf,mol2" label="Compound File" help="Specify a compound file in SD- or MOL2-format."/>
        <param name="key" type="text" format="text" label="Compound Identifier encoded in the SDF file." help="Specify the key name of the SDF metadata, that contains the molecule identifier."/>
    </inputs>
    <outputs>
        <expand macro="output_like_input"/>
    </outputs>
    <tests>

.. class:: infomark

**What this tool does**

Changes the title of a molecule file to a metadata value of a given ID in the same molecule file.

-----

.. class:: infomark

.. class:: infomark

**Output**

Same as input with changed title tag.


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

7:9c15e92bed39

<tool id="openbabel_change_title" name="Change title" version="@VERSION@.0">
    <description>to metadata value.</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"/>

            --key '${key}'
            --outfile '${outfile}'
]]>
    </command>
    <inputs>
        <param name="infile" type="data" format="sdf,mol2" label="Compound file" help="Specify a compound file in SDF or MOL2 format."/>
        <param name="key" type="text" format="text" label="Compound identifier encoded in the SD-file." help="Specify the key name of the SDF metadata which contains the molecule identifier (e.g. 'PUBCHEM_SHAPE_VOLUME')"/>
    </inputs>
    <outputs>
        <expand macro="output_like_input"/>
    </outputs>
    <tests>

.. class:: infomark

**What this tool does**

Reassigns the title of a molecule file (SDF or MOL2) to a metadata value of a given ID in the same molecule file. For example, if the metadata identifier chosen is PUBCHEM_SHAPE_VOLUME, then the title of the file (in the first line) will be replaced by the variable listed under PUBCHEM_SHAPE_VOLUME.

-----

.. class:: infomark

.. class:: infomark

**Output**

Same as input, with changed title tag.


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