diff openmg.xml @ 0:a3a3fcecae1c draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/openmg.xml	Thu May 19 05:23:27 2016 -0400
@@ -0,0 +1,48 @@
+<tool id="ctb_openmg" name="Open Molecule Generator" version="0.1">
+    <description>Exhaustive generation of chemical structures</description>
+    <requirements>
+        <requirement type="package" version="0.1">openmg</requirement>
+    </requirements>
+    <command detect_errors="aggressive">
+<![CDATA[
+        openmg
+            -ec "$ec"
+            #if $fr:
+                -fr "$sdf_outfile"
+            #end if
+            -o "$outfile"
+]]>
+    </command>
+    <inputs>
+        <param argument="-ec" type="text" label="Elemental composition of the molecules to be generated"
+            help="e.g. C2H5NO2"/>
+        <param name='fr' type='boolean' truevalue='-fr' falsevalue='' label='Output SD-file containing prescribed one or multiple substructures'
+            help="In the case of multiple substructures, they have to be non-overlapping" />
+    </inputs>
+    <outputs>
+        <data format="sdf" name="outfile" />
+        <data format="sdf" name="sdf_outfile">
+            <filter>fr is True</filter>
+        </data>
+    </outputs>
+    <tests>
+        <test>
+            <param name="ec" value="C6H6"/>
+            <output name="outfile" file="openmg_results.sdf" lines_diff="440"/>
+        </test>
+    </tests>
+    <help>
+<![CDATA[
+.. class:: infomark
+
+**What this tool does**
+
+Open Molecule Generator - an exhaustive generation of chemical structures 
+
+
+]]>
+    </help>
+    <citations>
+        <citation type="doi">10.1186/1758-2946-4-21</citation>
+    </citations>
+</tool>