Mercurial > repos > luis > ball
diff 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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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/galaxy_stubs/DockResultMerger.xml Tue Jul 12 12:33:33 2016 -0400 @@ -0,0 +1,62 @@ +<?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>