Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/galaxyconfigs/tools/InteractionConstraintDefiner.xml @ 10:eda78e0f5df6 draft default tip
Deleted selected files
| author | marcel |
|---|---|
| date | Sun, 30 Nov 2014 03:46:08 -0500 |
| parents | 488032d372e1 |
| children |
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--- a/CADDSuite-1.6/galaxyconfigs/tools/InteractionConstraintDefiner.xml Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,37 +0,0 @@ - -<!--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="1.6"> - <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