diff CADDSuite-1.6/galaxyconfigs/tools/InputReader.xml @ 18:026f5a483650 draft default tip

Deleted selected files
author marcel
date Sun, 30 Nov 2014 03:47:45 -0500
parents 25a03362403c
children
line wrap: on
line diff
--- 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