Mercurial > repos > marcel > caddsuite_linux_x86_64
view CADDSuite-1.5/galaxyconfigs/tools/AntitargetRescorer.xml @ 16:1a24aef40d01 draft
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author | marcel |
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date | Tue, 24 Jul 2012 11:10:07 -0400 |
parents | ac342506cd4e |
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<!--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="antitargetrescorer" name="AntitargetRescorer" version="1.5"> <description>rescore w/ anti-target dock-results</description> <command interpreter="bash"><![CDATA[../../AntitargetRescorer #if str( $t ) != '' and str( $t ) != 'None' : -t "$t" #end if #if str( $at ) != '' and str( $at ) != 'None' : -at "$at" #end if #if str( $o ) != '' and str( $o ) != 'None' : -o "$o" #end if | tail -n 5 ]]></command> <inputs> <param name="t" optional="false" label="input file w/ target dock-results" type="data" format="mol2/sdf/drf"/> <param name="at" optional="false" label="input file w/ anti-target dock-results" type="data" format="mol2/sdf/drf"/> </inputs> <outputs> <data name="o" format="mol2/sdf/drf" format_source="t"/> </outputs> <help>This tool rescores docking output poses. AntitargetRescoring can be used to try to enhance target specificity. Therefore, dock your compounds into your target of interest and into a (very) different protein and supply the docking results here. All compounds that received a very good antitarget-score will thus be penalized, i.e. they will have a much worse score within the output file. As input we need: * a file containing the compounds that are to be rescored. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). Those compound should have been docket into the specified protein (i.e. the target). * a file containing the same compounds docked into the antitarget. Output of this tool is a file in the same format as the input ligand file containing all compounds with scores obtained by rescoring in form of a property 'antitarget_rescore'.</help> </tool>