Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/galaxyconfigs/tools/TaGRes-train.xml @ 1:867bf9f815a0

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author g2cmnty@test-web1.g2.bx.psu.edu
date Sun, 26 Jun 2011 13:45:14 -0400
parents bac3c274238f
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0:bac3c274238f 1:867bf9f815a0
1 1
2 <!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.--> 2 <!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
3 <tool id="tagres-train" name="TaGRes-train" version="0.93"> 3 <tool id="tagres-train" name="TaGRes-train" version="0.94">
4 <description>Target-specific Grid-Rescoring, training</description> 4 <description>Target-specific Grid-Rescoring, training</description>
5 <command interpreter="bash"><![CDATA[../../TaGRes-train 5 <command interpreter="bash"><![CDATA[../../TaGRes-train
6 #if str( $rec ) != '' and str( $rec ) != 'None' : 6 #if str( $rec ) != '' and str( $rec ) != 'None' :
7 -rec "$rec" 7 -rec "$rec"
8 #end if 8 #end if
41 </param> 41 </param>
42 <param name="function" label="scoring function: 'MM' or 'PLP'" optional="true" type="select"> 42 <param name="function" label="scoring function: 'MM' or 'PLP'" optional="true" type="select">
43 <option value="MM">MM</option> 43 <option value="MM">MM</option>
44 <option value="PLP">PLP</option> 44 <option value="PLP">PLP</option>
45 </param> 45 </param>
46 <param name="exp" label="property-tag name containing experimentally determined binding-free-energies" optional="false" area="true" type="text" size="1x15"/> 46 <param name="exp" label="property-tag name containing experimentally determined binding-free-energies" optional="false" area="true" type="text" size="1x15" value="binding_free_energy"/>
47 </inputs> 47 </inputs>
48 <outputs> 48 <outputs>
49 <data name="o" format="mod"/> 49 <data name="o" format="mod"/>
50 </outputs> 50 </outputs>
51 <help>This tool generates a model for Target-specific Grid-Rescoring (TaGRes). 51 <help>This tool generates a model for Target-specific Grid-Rescoring (TaGRes).