<?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: [Analysis]-->
<tool id="ScoreAnalyzer" name="ScoreAnalyzer" version="1.1.0">
  <description>generate ROC or enrichment plots</description>
  <macros>
    <token name="@EXECUTABLE@">ScoreAnalyzer</token>
    <import>macros.xml</import>
  </macros>
  <expand macro="stdio"/>
  <expand macro="requirements"/>
  <command>ScoreAnalyzer

#if $param_mode:
  -mode
  #if " " in str($param_mode):
    "$param_mode"
  #else
    $param_mode
  #end if
#end if
#if $param_title:
  -title     "$param_title"
#end if
#if $param_o:
  -o $param_o
#end if
#if $param_i:
  -i $param_i
#end if
#if $param_s:
  -s     "$param_s"
#end if
#if $param_e:
  -e     "$param_e"
#end if
#if $param_t:
  -t     "$param_t"
#end if
#if $param_b:
  -b $param_b
#end if
</command>
  <inputs>
    <param name="param_mode" type="select" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="'roc', 'top50', 'scatter' or 'enrichment'" help="(-mode) ">
      <option value="roc">roc</option>
      <option value=" top50"> top50</option>
      <option value=" scatter"> scatter</option>
      <option value=" enrichment"> enrichment</option>
    </param>
    <param name="param_title" type="text" size="30" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="plot title" help="(-title) ">
      <sanitizer>
        <valid initial="string.printable">
          <remove value="'"/>
          <remove value="&quot;"/>
        </valid>
      </sanitizer>
    </param>
    <param name="param_i" type="data" format="mol2,sdf,drf" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input file" help="(-i) "/>
    <param name="param_s" type="text" size="30" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="score label" help="(-s) ">
      <sanitizer>
        <valid initial="string.printable">
          <remove value="'"/>
          <remove value="&quot;"/>
        </valid>
      </sanitizer>
    </param>
    <param name="param_e" type="text" size="30" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="binding-free-energy/class label name" help="(-e) ">
      <sanitizer>
        <valid initial="string.printable">
          <remove value="'"/>
          <remove value="&quot;"/>
        </valid>
      </sanitizer>
    </param>
    <param name="param_t" type="text" size="30" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="only in case of non-binary act" help="(-t) data: binding-free-energy threshold; compound with values *below* this threshold will be defined as binder">
      <sanitizer>
        <valid initial="string.printable">
          <remove value="'"/>
          <remove value="&quot;"/>
        </valid>
      </sanitizer>
    </param>
    <param name="param_b" type="integer" min="0" max="1" optional="True" value="0" label="binary experimental activity data" help="(-b) "/>
  </inputs>
  <expand macro="advanced_options"/>
  <outputs>
    <data name="param_o" format="eps"/>
  </outputs>
  <help>This tool can be used generate plots that allow to evaluate the quality of docking or (re-)scoring.

The type of plot to be generated must be chosen by either '-roc', '-top50', '-scatter' or '-enrichment'. The name of the property-tag that contains the scores to be evaluated (e.g. obtained by docking) is to be specified by '-s'; the name of the property-tag containing experimental data (e.g. binding-free-energy measurements or binder/non-binder info) by use '-e'. If the experimental reference data is not binary, then a threshold below which compound will be considered binders must be given with '-t'.
The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.

The output of this tool is a plot in form of an eps or png-file (as chosen).

</help>
</tool>