comparison CADDSuite-1.5/galaxyconfigs/tools/EvenSplit.xml @ 15:ac342506cd4e draft

CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
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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="evensplit" name="EvenSplit" version="1.5">
4 <description>generate splits w/ equal property range</description>
5 <command interpreter="bash"><![CDATA[../../EvenSplit
6 #if str( $i ) != '' and str( $i ) != 'None' :
7 -i "$i"
8 #end if
9 #if str( $o1 ) != '' and str( $o1 ) != 'None' :
10 -o1 "$o1"
11 #end if
12 #if str( $o2 ) != '' and str( $o2 ) != 'None' :
13 -o2 "$o2"
14 #end if
15 #if str( $prop ) != '' and str( $prop ) != 'None' :
16 -prop "$prop"
17 #end if
18 #if str( $n ) != '' and str( $n ) != 'None' :
19 -n "$n"
20 #end if
21 #if str( $k ) != '' and str( $k ) != 'None' :
22 -k "$k"
23 #end if
24 #if str( $offset ) != '' and str( $offset ) != 'None' :
25 -offset "$offset"
26 #end if
27 | tail -n 5
28 ]]></command>
29 <inputs>
30 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
31 <param name="prop" optional="false" label="property name" area="true" type="text" size="1x15" value="binding_free_energy"/>
32 <param name="n" optional="true" label="Optional: max. number of compounds to use from input file" type="text" area="true" size="1x5" value=""/>
33 <param name="k" optional="true" label="Optional: extract each k'th compound to 2nd output file" type="text" area="true" size="1x5" value="2"/>
34 <param name="offset" optional="true" label="Optional: offset; extract each (i+offset)%k == 0 to 2nd output file" type="text" area="true" size="1x5" value="0"/>
35 </inputs>
36 <outputs>
37 <data name="o1" format="mol2/sdf/drf" format_source="i"/>
38 <data name="o2" format="mol2/sdf/drf" format_source="i"/>
39 </outputs>
40 <help>This tool splits a molecule file into two subsets in such a way that each of them convers an equal range of a property. The property with respect to which this is to be done should be specified with '-prop'.</help>
41 </tool>