<?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="&lt;class 'CTDopts.CTDopts._Null'&gt;" 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="&quot;"/>
        </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>