Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.6/galaxyconfigs/tools/InputReader.xml @ 18:026f5a483650 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:47:45 -0500 |
parents | 25a03362403c |
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--- a/CADDSuite-1.6/galaxyconfigs/tools/InputReader.xml Sat Dec 15 13:10:41 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,68 +0,0 @@ - -<!--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.--> -<tool id="inputreader" name="InputReader" version="1.6"> - <description>generate QSAR data set</description> - <command interpreter="bash"><![CDATA[../../InputReader -#if str( $i ) != '' and str( $i ) != 'None' : - -i "$i" -#end if -#if str( $o ) != '' and str( $o ) != 'None' : - -o "$o" -#end if -#if str( $act ) != '' and str( $act ) != 'None' : - -act "$act" -#end if -#if str( $csv ) != '' and str( $csv ) != 'None' : - -csv "$csv" -#end if -#if str( $csv_nr ) != '' and str( $csv_nr ) != 'None' : - -csv_nr "$csv_nr" -#end if -#if str( $csv_sep ) != '' and str( $csv_sep ) != 'None' : - -csv_sep "$csv_sep" -#end if -#if str( $sdp ) != '' and str( $sdp ) != 'None' : - -sdp -#end if -#if str( $no_cd ) != '' and str( $no_cd ) != 'None' : - -no_cd -#end if -#if str( $no_cr ) != '' and str( $no_cr ) != 'None' : - -no_cr -#end if -#if str( $csv_cl ) != '' and str( $csv_cl ) != 'None' : - -csv_cl -#end if -#if str( $csv_dl ) != '' and str( $csv_dl ) != 'None' : - -csv_dl -#end if - | tail -n 5 -]]></command> - <inputs> - <param name="i" optional="false" label="input sd-file" type="data" format="sdf"/> - <param name="csv" optional="true" label="input csv-file w/ additional descriptors" type="data" format="csv"/> - <param name="act" optional="true" label="Optional: sd-property containing response values" area="true" type="text" size="1x15"/> - <param name="csv_nr" optional="true" label="Optional: no. of response variables in csv-file" type="text" area="true" size="1x5" value=""/> - <param name="csv_sep" optional="true" label="Optional: separator symbol in csv-file" type="text" area="true" size="1x5" value=""/> - <param name="sdp" optional="true" label="use sd-properties as additional descriptors" type="boolean" truevalue="true" falsevalue=""/> - <param name="no_cd" optional="true" label="do not center descriptors" type="boolean" truevalue="true" falsevalue=""/> - <param name="no_cr" optional="true" label="do not center response values" type="boolean" truevalue="true" falsevalue=""/> - <param name="csv_cl" optional="true" label="csv-file has compound (row) labels" type="boolean" truevalue="true" falsevalue=""/> - <param name="csv_dl" optional="true" label="csv-file has descriptor (column) labels" type="boolean" truevalue="true" falsevalue=""/> - </inputs> - <outputs> - <data name="o" format="dat"/> - </outputs> - <help>This tool reads input from sd-files and generate features for QSAR analysis. -Activity data (response values) for a training set are taken from sd-properties of the input file; the name of this property can be specified by option '-act'. -The following number of features will be automatically created for each molecule in your sd-file: - - * 40 atom and bond count descriptors - * 2 connectivity indices (Balaban and Zagreb index) - * 4 partial charge descriptors - * 14 surface descriptors - * 133 topological descriptors (functional group counts) - -If desired, you can also read additional descriptors from a csv-file; in this case you need to specify the file with the above options. -Output of this tool is a data file that can be used by other QuEasy tools (e.g. ModelCreator).</help> -</tool> \ No newline at end of file