Mercurial > repos > bgruening > openmg
comparison openmg.xml @ 0:a3a3fcecae1c draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
author | bgruening |
---|---|
date | Thu, 19 May 2016 05:23:27 -0400 |
parents | |
children | 8d2b075966d6 |
comparison
equal
deleted
inserted
replaced
-1:000000000000 | 0:a3a3fcecae1c |
---|---|
1 <tool id="ctb_openmg" name="Open Molecule Generator" version="0.1"> | |
2 <description>Exhaustive generation of chemical structures</description> | |
3 <requirements> | |
4 <requirement type="package" version="0.1">openmg</requirement> | |
5 </requirements> | |
6 <command detect_errors="aggressive"> | |
7 <![CDATA[ | |
8 openmg | |
9 -ec "$ec" | |
10 #if $fr: | |
11 -fr "$sdf_outfile" | |
12 #end if | |
13 -o "$outfile" | |
14 ]]> | |
15 </command> | |
16 <inputs> | |
17 <param argument="-ec" type="text" label="Elemental composition of the molecules to be generated" | |
18 help="e.g. C2H5NO2"/> | |
19 <param name='fr' type='boolean' truevalue='-fr' falsevalue='' label='Output SD-file containing prescribed one or multiple substructures' | |
20 help="In the case of multiple substructures, they have to be non-overlapping" /> | |
21 </inputs> | |
22 <outputs> | |
23 <data format="sdf" name="outfile" /> | |
24 <data format="sdf" name="sdf_outfile"> | |
25 <filter>fr is True</filter> | |
26 </data> | |
27 </outputs> | |
28 <tests> | |
29 <test> | |
30 <param name="ec" value="C6H6"/> | |
31 <output name="outfile" file="openmg_results.sdf" lines_diff="440"/> | |
32 </test> | |
33 </tests> | |
34 <help> | |
35 <![CDATA[ | |
36 .. class:: infomark | |
37 | |
38 **What this tool does** | |
39 | |
40 Open Molecule Generator - an exhaustive generation of chemical structures | |
41 | |
42 | |
43 ]]> | |
44 </help> | |
45 <citations> | |
46 <citation type="doi">10.1186/1758-2946-4-21</citation> | |
47 </citations> | |
48 </tool> |