Mercurial > repos > bgruening > openmg
changeset 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 |
| files | openmg.xml test-data/openmg_results.sdf |
| diffstat | 2 files changed, 5455 insertions(+), 0 deletions(-) [+] |
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--- /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>
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