Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/galaxyconfigs/tools/ScoreAnalyzer.xml @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author | marcel |
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date | Tue, 07 Jun 2011 16:43:30 -0400 |
parents | |
children | 867bf9f815a0 |
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-1:000000000000 | 0:bac3c274238f |
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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.--> | |
3 <tool id="scoreanalyzer" name="ScoreAnalyzer" version="0.93"> | |
4 <description>generate ROC or enrichment plots</description> | |
5 <command interpreter="bash"><![CDATA[../../ScoreAnalyzer | |
6 #if str( $mode ) != '' and str( $mode ) != 'None' : | |
7 -mode "$mode" | |
8 #end if | |
9 #if str( $title ) != '' and str( $title ) != 'None' : | |
10 -title "$title" | |
11 #end if | |
12 #if str( $o ) != '' and str( $o ) != 'None' : | |
13 -o "$o" | |
14 #end if | |
15 #if str( $i ) != '' and str( $i ) != 'None' : | |
16 -i "$i" | |
17 #end if | |
18 #if str( $s ) != '' and str( $s ) != 'None' : | |
19 -s "$s" | |
20 #end if | |
21 #if str( $e ) != '' and str( $e ) != 'None' : | |
22 -e "$e" | |
23 #end if | |
24 #if str( $t ) != '' and str( $t ) != 'None' : | |
25 -t "$t" | |
26 #end if | |
27 #if str( $b ) != '' and str( $b ) != 'None' : | |
28 -b | |
29 #end if | |
30 | tail -n 5 | |
31 ]]></command> | |
32 <inputs> | |
33 <param name="i" label="input file" optional="false" type="data" format="mol2/sdf/drf"/> | |
34 <param name="mode" label="'roc', 'top50', 'scatter' or 'enrichment'" optional="false" type="select"> | |
35 <option value="roc">roc</option> | |
36 <option value="top50">top50</option> | |
37 <option value="scatter">scatter</option> | |
38 <option value="enrichment">enrichment</option> | |
39 </param> | |
40 <param name="title" label="plot title" optional="true" area="true" type="text" size="1x15"/> | |
41 <param name="s" label="score label" optional="false" area="true" type="text" size="1x15"/> | |
42 <param name="e" label="binding-free-energy/class label name" optional="false" area="true" type="text" size="1x15"/> | |
43 <param name="t" label="only in case of non-binary act. data: binding-free-energy threshold; compound with values *below* this threshold will be defined as binder" optional="true" area="true" type="text" size="1x15"/> | |
44 <param name="b" label="binary experimental activity data" optional="true" type="boolean" truevalue="true" falsevalue=""/> | |
45 </inputs> | |
46 <outputs> | |
47 <data name="o" format="png"/> | |
48 </outputs> | |
49 <help>This tool can be used generate plots that allow to evaluate the quality of docking or (re-)scoring. | |
50 | |
51 The type of plot to be generated must be chosen by either '-roc', '-top50', '-scatter' or '-enrichment'. The name of the property-tag that contains the scores to be evaluated (e.g. obtained by docking) is to be specified by '-s'; the name of the property-tag containing experimental data (e.g. binding-free-energy measurements or binder/non-binder info) by use '-e'. If the experimental reference data is not binary, then a threshold below which compound will be considered binders must be given with '-t'. | |
52 The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable. | |
53 | |
54 The output of this tool is a plot in form of an eps or png-file (as chosen).</help> | |
55 </tool> |