Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite/galaxyconfigs/tools/MolPredictor.xml @ 4:af446ca2d5c6
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author | marcel |
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date | Fri, 02 Sep 2011 08:54:17 -0400 |
parents | bb26168c5715 |
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3:bb26168c5715 | 4:af446ca2d5c6 |
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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. |