<?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: [QuEasy (QSAR)]-->
<tool id="ModelCreator" name="ModelCreator" version="1.1">
  <description>create a QSAR model       </description>
  <macros>
    <token name="@EXECUTABLE@">ModelCreator</token>
    <import>macros.xml</import>
  </macros>
  <expand macro="stdio"/>
  <expand macro="requirements"/>
  <command>ModelCreator

#if $param_i:
  -i $param_i
#end if
#if $param_o:
  -o $param_o
#end if
#if $param_type:
  -type
  #if " " in str($param_type):
    "$param_type"
  #else
    $param_type
  #end if
#end if
#if $param_kernel:
  -kernel
  #if " " in str($param_kernel):
    "$param_kernel"
  #else
    $param_kernel
  #end if
#end if
</command>
  <inputs>
    <param name="param_i" type="data" format="dat" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input dat-file" help="(-i) "/>
    <param name="param_type" type="select" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="model type" help="(-type) ">
      <option value="MLR">MLR</option>
      <option value=" RR"> RR</option>
      <option value=" PCR"> PCR</option>
      <option value=" PLS"> PLS</option>
      <option value=" OPLS"> OPLS</option>
      <option value=" ALL"> ALL</option>
      <option value=" KNN"> KNN</option>
      <option value=" KPLS"> KPLS</option>
      <option value=" KPCR"> KPCR</option>
      <option value=" GP"> GP</option>
      <option value=" SVR"> SVR</option>
      <option value=" LDA"> LDA</option>
      <option value=" snB"> snB</option>
      <option value=" nB"> nB</option>
    </param>
    <param name="param_kernel" type="select" optional="True" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="kernel type (in case of kernel-model)" help="(-kernel) ">
      <option value="none">none</option>
      <option value=" polynomial"> polynomial</option>
      <option value=" rbf"> rbf</option>
      <option value=" sigmoidal"> sigmoidal</option>
    </param>
  </inputs>
  <expand macro="advanced_options"/>
  <outputs>
    <data name="param_o" format="mod"/>
  </outputs>
  <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader.

The type of QSAR model to be used can be specified by '-type', the type of kernel-function (if any) can be chosen by '-kernel'. Optimization of model- and kernel-parmeters will be done automatically using cross-validation.

Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).

</help>
</tool>