|
3
|
1
|
|
|
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="dockresultmerger" name="DockResultMerger" version="0.94">
|
|
|
4 <description>merge docking output files</description>
|
|
|
5 <command interpreter="bash"><![CDATA[../../DockResultMerger
|
|
|
6 #for $s in $series_i
|
|
|
7 #if str( "${s.i.file_name}" ) != '' and str( "${s.i.file_name}" ) != 'None' :
|
|
|
8 -i "${s.i.file_name}"
|
|
|
9 #end if
|
|
|
10 #end for
|
|
|
11 #if str( $o ) != '' and str( $o ) != 'None' :
|
|
|
12 -o "$o"
|
|
|
13 #end if
|
|
|
14 #if str( $score ) != '' and str( $score ) != 'None' :
|
|
|
15 -score "$score"
|
|
|
16 #end if
|
|
|
17 #if str( $min ) != '' and str( $min ) != 'None' :
|
|
|
18 -min "$min"
|
|
|
19 #end if
|
|
|
20 #if str( $max ) != '' and str( $max ) != 'None' :
|
|
|
21 -max "$max"
|
|
|
22 #end if
|
|
|
23 #if str( $k ) != '' and str( $k ) != 'None' :
|
|
|
24 -k "$k"
|
|
|
25 #end if
|
|
|
26 #if str( $rm ) != '' and str( $rm ) != 'None' :
|
|
|
27 -rm
|
|
|
28 #end if
|
|
|
29 | tail -n 5
|
|
|
30 ]]></command>
|
|
|
31 <inputs>
|
|
|
32 <repeat name="series_i" title="input files" min="1">
|
|
|
33 <param name="i" label="input files" optional="false" type="data" format="mol2/sdf/drf"/>
|
|
|
34 </repeat>
|
|
|
35 <param name="score" label="score property name" optional="true" area="true" type="text" size="1x15" value="score"/>
|
|
|
36 <param name="min" label="minimal score value" optional="true" type="text" area="true" size="1x5" value=""/>
|
|
|
37 <param name="max" label="maximal score value" optional="true" type="text" area="true" size="1x5" value=""/>
|
|
|
38 <param name="k" label="number of output molecules" optional="true" type="text" area="true" size="1x5" value=""/>
|
|
|
39 <param name="rm" label="remove input files after merging" optional="true" type="boolean" truevalue="true" falsevalue=""/>
|
|
|
40 </inputs>
|
|
|
41 <outputs>
|
|
|
42 <data name="o" format="mol2/sdf/drf" format_source="i"/>
|
|
|
43 </outputs>
|
|
|
44 <help>This tool merges and sorts molecule files as generated by docking or rescoring.
|
|
|
45
|
|
|
46 You need to specify the property-tag name of the scores according to which the molecules should be sorted. Optionally you can filter those compounds that were assigned a score above and/or below specified thresholds. If desired, you can furthermore choose to have only the compounds with the k best scores written to the output file.
|
|
|
47
|
|
|
48 Output of DockResultMerger is one molecule containing the molecules found in input-files (that matched all filter criteria, if any), sorted ascendingly according to their scores.</help>
|
|
|
49 </tool> |
