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view galaxy_stubs/DockResultMerger.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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<?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: [Convert, combine and store]--> <tool id="DockResultMerger" name="DockResultMerger" version="1.1.0"> <description>merge docking output files</description> <macros> <token name="@EXECUTABLE@">DockResultMerger</token> <import>macros.xml</import> </macros> <expand macro="stdio"/> <expand macro="requirements"/> <command>DockResultMerger #if $param_i: -i $param_i #end if #if $param_o: -o $param_o #end if #if $param_score: -score "$param_score" #end if #if $param_min: -min $param_min #end if #if $param_max: -max $param_max #end if #if $param_k: -k $param_k #end if #if $param_rm: -rm $param_rm #end if </command> <inputs> <param name="param_i" type="data" format="mol2,sdf,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input files" help="(-i) "/> <param name="param_score" type="text" size="30" value="score" label="score property name" help="(-score) "> <sanitizer> <valid initial="string.printable"> <remove value="'"/> <remove value="""/> </valid> </sanitizer> </param> <param name="param_min" type="float" value="-30.0" label="minimal score value" help="(-min) "/> <param name="param_max" type="float" value="0.0" label="maximal score value" help="(-max) "/> <param name="param_k" type="integer" value="20" label="number of output molecules" help="(-k) "/> <param name="param_rm" type="integer" min="0" max="1" optional="True" value="0" label="remove input files after merging" help="(-rm) "/> </inputs> <expand macro="advanced_options"/> <outputs> <data name="param_o" metadata_source="param_i" format="input"/> </outputs> <help>This tool merges and sorts molecule files as generated by docking or rescoring. You need to specify the property-tag name of the scores according to which the molecules should be sorted. Optionally you can filter those compounds that were assigned a score above and/or below specified thresholds. If desired, you can furthermore choose to have only the compounds with the k best scores written to the output file. Output of DockResultMerger is one molecule containing the molecules found in input-files (that matched all filter criteria, if any), sorted ascendingly according to their scores. </help> </tool>