Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/galaxyconfigs/tools/SimilarityAnalyzer.xml @ 8:dbb480e39d95 draft
Uploaded
author | marcel |
---|---|
date | Sat, 15 Dec 2012 13:15:46 -0500 |
parents | |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.6/galaxyconfigs/tools/SimilarityAnalyzer.xml Sat Dec 15 13:15:46 2012 -0500 @@ -0,0 +1,35 @@ + +<!--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="similarityanalyzer" name="SimilarityAnalyzer" version="1.6"> + <description>analyze similarity between molecule files</description> + <command interpreter="bash"><![CDATA[../../SimilarityAnalyzer +#if str( $i1 ) != '' and str( $i1 ) != 'None' : + -i1 "$i1" +#end if +#if str( $i2 ) != '' and str( $i2 ) != 'None' : + -i2 "$i2" +#end if +#if str( $o ) != '' and str( $o ) != 'None' : + -o "$o" +#end if +#if str( $title ) != '' and str( $title ) != 'None' : + -title "$title" +#end if +-quiet + | tail -n 5 +]]></command> + <inputs> + <param name="i1" optional="false" label="input molecule file 1" type="data" format="mol2/sdf/drf"/> + <param name="i2" optional="false" label="input molecule file 2" type="data" format="mol2/sdf/drf"/> + <param name="title" optional="true" label="Optional: plot title" area="true" type="text" size="1x15"/> + </inputs> + <outputs> + <data name="o" format="png"/> + </outputs> + <help>This tool evaluates the similarity between molecules in two input files and creates a distribution plot to visualize the result. + +Therefore, for each molecule a pathway-based, hashed binary fingerprint is generated and compared to the fingerprint of other molecules by use of the Tanimoto similarity measure. +The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable. + +The resulting plot (in form of an eps-, png- or pdf-file; as chosen) shows the distribution of similarity values obtained by comparing each molecule in input file 1 against each molecule in input file 2.</help> +</tool> \ No newline at end of file