<?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: [Docking]-->
<tool id="InteractionConstraintDefiner" name="InteractionConstraintDefiner" version="1.1.0">
  <description>define interaction constraint</description>
  <macros>
    <token name="@EXECUTABLE@">InteractionConstraintDefiner</token>
    <import>macros.xml</import>
  </macros>
  <expand macro="stdio"/>
  <expand macro="requirements"/>
  <command>InteractionConstraintDefiner

#if $param_res:
  -res     "$param_res"
#end if
#if $param_s:
  -s $param_s
#end if
#if $param_p:
  -p $param_p
#end if
#if $param_o:
  -o $param_o
#end if
#if $param_option:
  -option $param_option
#end if
</command>
  <inputs>
    <param name="param_res" type="text" size="30" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="residue ID" help="(-res) ">
      <sanitizer>
        <valid initial="string.printable">
          <remove value="'"/>
          <remove value="&quot;"/>
        </valid>
      </sanitizer>
    </param>
    <param name="param_s" type="float" value="0.0" label="desired minimal interation (score) between ligand and specified residue(s)" help="(-s) "/>
    <param name="param_p" type="float" value="0.0" label="penalty value" help="(-p) "/>
    <param name="param_option" type="data" format="ini" optional="True" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input configuration file" help="(-option) "/>
  </inputs>
  <expand macro="advanced_options"/>
  <outputs>
    <data name="param_o" format="ini"/>
  </outputs>
  <help>This tool allows to define interaction constraints for docking or scoring.

The constraint to be created will enforce a specified minimal interaction between ligands and the specified residue(s) of the receptor. Please specify residue IDs in the following manner: &lt;chain-ID&gt;:&lt;residue-ID&gt;, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17.

Output of this tool is a ini-file that contains the desired interaction constraint.

</help>
</tool>