Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/galaxyconfigs/tools/InteractionConstraintDefiner.xml @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:08:49 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/galaxyconfigs/tools/InteractionConstraintDefiner.xml Tue Jul 24 11:08:49 2012 -0400 @@ -0,0 +1,37 @@ + +<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.--> +<tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="1.5"> + <description>define interaction constraint</description> + <command interpreter="bash"><![CDATA[../../InteractionConstraintDefiner +#if str( $res ) != '' and str( $res ) != 'None' : + -res "$res" +#end if +#if str( $ini ) != '' and str( $ini ) != 'None' : + -ini "$ini" +#end if +#if str( $s ) != '' and str( $s ) != 'None' : + -s "$s" +#end if +#if str( $p ) != '' and str( $p ) != 'None' : + -p "$p" +#end if +#if str( $o ) != '' and str( $o ) != 'None' : + -o "$o" +#end if + | tail -n 5 +]]></command> + <inputs> + <param name="ini" optional="true" label="input configuration file" type="data" format="ini"/> + <param name="res" optional="false" label="residue ID" area="true" type="text" size="1x15"/> + <param name="s" optional="false" label="desired minimal interation (score) between ligand and specified residue(s)" type="text" area="true" size="1x5" value="-2.0"/> + <param name="p" optional="false" label="penalty value" type="text" area="true" size="1x5" value="10"/> + </inputs> + <outputs> + <data name="o" format="ini"/> + </outputs> + <help>This tool allows to define interaction constraints for docking or scoring. + +The constraint to be created will enforce a specified minimal interaction between ligands and the specified residue(s) of the receptor. Please specify residue IDs in the following manner: <chain-ID>:<residue-ID>, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17. + +Output of this tool is a ini-file that contains the desired interaction constraint.</help> +</tool> \ No newline at end of file