Mercurial > repos > luis > ball
diff galaxy_stubs/AntitargetRescorer.xml @ 2:605370bc1def draft default tip
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author | luis |
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date | Tue, 12 Jul 2016 12:33:33 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/galaxy_stubs/AntitargetRescorer.xml Tue Jul 12 12:33:33 2016 -0400 @@ -0,0 +1,42 @@ +<?xml version='1.0' encoding='UTF-8'?> +<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.--> +<!--Proposed Tool Section: [Rescoring]--> +<tool id="AntitargetRescorer" name="AntitargetRescorer" version="1.1.0"> + <description>rescore w/ anti-target dock-results</description> + <macros> + <token name="@EXECUTABLE@">AntitargetRescorer</token> + <import>macros.xml</import> + </macros> + <expand macro="stdio"/> + <expand macro="requirements"/> + <command>AntitargetRescorer + +#if $param_t: + -t $param_t +#end if +#if $param_at: + -at $param_at +#end if +#if $param_o: + -o $param_o +#end if +</command> + <inputs> + <param name="param_t" type="data" format="mol2,sdf,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input file w/ target dock-results" help="(-t) "/> + <param name="param_at" type="data" format="mol2,sdf,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input file w/ anti-target dock-results" help="(-at) "/> + </inputs> + <expand macro="advanced_options"/> + <outputs> + <data name="param_o" metadata_source="param_t" format="input"/> + </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>