Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/galaxyconfigs/tools/PocketCutter.xml @ 10:eda78e0f5df6 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:46:08 -0500 |
parents | 488032d372e1 |
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--- a/CADDSuite-1.6/galaxyconfigs/tools/PocketCutter.xml Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,33 +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="pocketcutter" name="PocketCutter" version="1.6"> - <description>cut binding pocket surface</description> - <command interpreter="bash"><![CDATA[../../PocketCutter -#if str( $rec ) != '' and str( $rec ) != 'None' : - -rec "$rec" -#end if -#if str( $rl ) != '' and str( $rl ) != 'None' : - -rl "$rl" -#end if -#if str( $o ) != '' and str( $o ) != 'None' : - -o "$o" -#end if -#if str( $ini ) != '' and str( $ini ) != 'None' : - -ini "$ini" -#end if - | tail -n 5 -]]></command> - <inputs> - <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/> - <param name="rl" optional="true" label="reference ligand" type="data" format="mol2/sdf/drf"/> - <param name="ini" optional="true" label="input ini file" type="data" format="ini"/> - </inputs> - <outputs> - <data name="o" format="mol2/sdf/drf"/> - </outputs> - <help>This tools selects all atoms from a given protein structure that form part of the binding pocket's SES surface. - -The location and size of the binding pocket can be obtained from either a given reference ligand or an ini file that contains a description as generated by the PocketDetector tool, or both. - -The output of this tool is a molecule file that contain just the selected surface atoms and can be used e.g. with SurfaceMatcher.</help> -</tool> \ No newline at end of file