Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite-1.6/galaxyconfigs/tools/AntitargetRescorer.xml @ 8:dbb480e39d95 draft
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| author | marcel |
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| date | Sat, 15 Dec 2012 13:15:46 -0500 |
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| 7:bfab27640f5e | 8:dbb480e39d95 |
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| 1 | |
| 2 <!--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.--> | |
| 3 <tool id="antitargetrescorer" name="AntitargetRescorer" version="1.6"> | |
| 4 <description>rescore w/ anti-target dock-results</description> | |
| 5 <command interpreter="bash"><![CDATA[../../AntitargetRescorer | |
| 6 #if str( $t ) != '' and str( $t ) != 'None' : | |
| 7 -t "$t" | |
| 8 #end if | |
| 9 #if str( $at ) != '' and str( $at ) != 'None' : | |
| 10 -at "$at" | |
| 11 #end if | |
| 12 #if str( $o ) != '' and str( $o ) != 'None' : | |
| 13 -o "$o" | |
| 14 #end if | |
| 15 | tail -n 5 | |
| 16 ]]></command> | |
| 17 <inputs> | |
| 18 <param name="t" optional="false" label="input file w/ target dock-results" type="data" format="mol2/sdf/drf"/> | |
| 19 <param name="at" optional="false" label="input file w/ anti-target dock-results" type="data" format="mol2/sdf/drf"/> | |
| 20 </inputs> | |
| 21 <outputs> | |
| 22 <data name="o" format="mol2/sdf/drf" format_source="t"/> | |
| 23 </outputs> | |
| 24 <help>This tool rescores docking output poses. | |
| 25 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. | |
| 26 | |
| 27 As input we need: | |
| 28 * 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). | |
| 29 * a file containing the same compounds docked into the antitarget. | |
| 30 | |
| 31 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> | |
| 32 </tool> |