diff change_title_to_metadata_value.xml @ 0:fd7097abe45a draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/change_title_to_metadata_value.xml	Sat May 20 08:36:52 2017 -0400
@@ -0,0 +1,61 @@
+<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"/>
+    <command detect_errors="aggressive">
+<![CDATA[
+        python '$__tool_directory__/change_title_to_metadata_value.py'
+            --infile '${infile}'
+            --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>
+        <test>
+            <param name="infile" ftype="sdf" value="CID_3033.sdf"/>
+            <param name="key" value="PUBCHEM_SHAPE_VOLUME"/>
+            <output name="outfile" ftype="sdf" file="change_title_on_CID_3033.sdf" lines_diff="2"/>
+        </test>
+    </tests>
+    <help>
+<![CDATA[
+
+.. 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
+
+**Input**
+
+`SD-file`_ with metadata including the given ID.
+
+.. _SD-file: http://en.wikipedia.org/wiki/Chemical_table_file
+
+-----
+
+.. class:: infomark
+
+**Output**
+
+Same as input with changed title tag.
+
+
+]]>
+    </help>
+    <expand macro="citations"/>
+</tool>