<?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="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input file w/ target dock-results" help="(-t) "/>
    <param name="param_at" type="data" format="mol2,sdf,drf" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" 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>