diff remove_protonation_state.xml @ 0:0eabdfaef1d1 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/remove_protonation_state.xml	Sat May 20 08:40:31 2017 -0400
@@ -0,0 +1,41 @@
+<tool id="openbabel_remove_protonation_state" name="Remove protonation state" version="@VERSION@.0">
+    <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.
+
+
+]]>
+    </help>
+    <expand macro="citations"/>
+</tool>