Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite/galaxyconfigs/tools/MolPredictor.xml @ 4:af446ca2d5c6

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author marcel
date Fri, 02 Sep 2011 08:54:17 -0400
parents bb26168c5715
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3:bb26168c5715 4:af446ca2d5c6
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="molpredictor" name="MolPredictor" version="0.95"> 3 <tool id="molpredictor" name="MolPredictor" version="0.9.6">
4 <description>predict molecule activities with QSAR model</description> 4 <description>predict molecule activities with QSAR model</description>
5 <command interpreter="bash"><![CDATA[../../MolPredictor 5 <command interpreter="bash"><![CDATA[../../MolPredictor
6 #if str( $i ) != '' and str( $i ) != 'None' : 6 #if str( $i ) != '' and str( $i ) != 'None' :
7 -i "$i" 7 -i "$i"
8 #end if 8 #end if
25 -csv_cl 25 -csv_cl
26 #end if 26 #end if
27 #if str( $csv_dl ) != '' and str( $csv_dl ) != 'None' : 27 #if str( $csv_dl ) != '' and str( $csv_dl ) != 'None' :
28 -csv_dl 28 -csv_dl
29 #end if 29 #end if
30 #if str( $rm ) != '' and str( $rm ) != 'None' :
31 -rm
32 #end if
30 | tail -n 5 33 | tail -n 5
31 ]]></command> 34 ]]></command>
32 <inputs> 35 <inputs>
33 <param name="i" optional="false" label="input sd-file" type="data" format="sdf"/> 36 <param name="i" optional="false" label="input sd-file" type="data" format="sdf"/>
34 <param name="mod" optional="false" label="file containing QSAR model" type="data" format="mod"/> 37 <param name="mod" optional="false" label="file containing QSAR model" type="data" format="mod"/>
35 <param name="csv" optional="true" label="input csv-file w/ additional descriptors" type="data" format="csv"/> 38 <param name="csv" optional="true" label="input csv-file w/ additional descriptors" type="data" format="csv"/>
36 <param name="csv_nr" optional="true" label="Optional: no. of response variables in csv-file" type="text" area="true" size="1x5" value=""/> 39 <param name="csv_nr" optional="true" label="Optional: no. of response variables in csv-file" type="text" area="true" size="1x5" value=""/>
37 <param name="csv_sep" optional="true" label="Optional: separator symbol in csv-file" type="text" area="true" size="1x5" value=""/> 40 <param name="csv_sep" optional="true" label="Optional: separator symbol in csv-file" type="text" area="true" size="1x5" value=""/>
38 <param name="csv_cl" optional="true" label="csv-file has compound (row) labels" type="boolean" truevalue="true" falsevalue=""/> 41 <param name="csv_cl" optional="true" label="csv-file has compound (row) labels" type="boolean" truevalue="true" falsevalue=""/>
39 <param name="csv_dl" optional="true" label="csv-file has descriptor (column) labels" type="boolean" truevalue="true" falsevalue=""/> 42 <param name="csv_dl" optional="true" label="csv-file has descriptor (column) labels" type="boolean" truevalue="true" falsevalue=""/>
43 <param name="rm" optional="true" label="remove input sd-file when finished" type="boolean" truevalue="true" falsevalue=""/>
40 </inputs> 44 </inputs>
41 <outputs> 45 <outputs>
42 <data name="o" format="sdf"/> 46 <data name="o" format="sdf"/>
43 </outputs> 47 </outputs>
44 <help>This tool predictes the response values of compounds in the given molecule file using the specified QSAR model. 48 <help>This tool predictes the response values of compounds in the given molecule file using the specified QSAR model.