Mercurial > repos > bgruening > openmg
changeset 4:c63a202a1ef3 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
| author | bgruening |
|---|---|
| date | Tue, 07 May 2019 13:27:40 -0400 |
| parents | 18ed72686994 |
| children | 56482c3e63ca |
| files | openmg.xml |
| diffstat | 1 files changed, 6 insertions(+), 6 deletions(-) [+] |
line wrap: on
line diff
--- a/openmg.xml Sat May 20 12:40:20 2017 -0400 +++ b/openmg.xml Tue May 07 13:27:40 2019 -0400 @@ -1,7 +1,8 @@ -<tool id="ctb_openmg" name="Open Molecule Generator" version="0.1"> - <description>Exhaustive generation of chemical structures</description> +<tool id="ctb_openmg" name="Open Molecule Generator" version="0.2"> + <description>- exhaustive generation of chemical structures</description> <requirements> <requirement type="package" version="0.1">openmg</requirement> + <requirement type="package">java-jdk</requirement> </requirements> <command detect_errors="aggressive"> <![CDATA[ @@ -16,8 +17,8 @@ <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" /> + <param name='fr' type='boolean' truevalue='-fr' falsevalue='' label='Output SD-file containing prescribed (single or multiple) substructure(s)' + help="In the case of multiple substructures, they must be non-overlapping" /> </inputs> <outputs> <data format="sdf" name="outfile" /> @@ -37,8 +38,7 @@ **What this tool does** -Open Molecule Generator - an exhaustive generation of chemical structures - +Takes an molecular formula (such as C6H6, C2H5NO2) and returns all possible structures with this elemental composition. ]]> </help>