0
+ − 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="evensplit" name="EvenSplit" version="0.94">
+ − 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( $n ) != '' and str( $n ) != 'None' :
+ − 16 -n "$n"
+ − 17 #end if
+ − 18 #if str( $offset ) != '' and str( $offset ) != 'None' :
+ − 19 -offset "$offset"
+ − 20 #end if
+ − 21 #if str( $k ) != '' and str( $k ) != 'None' :
+ − 22 -k "$k"
+ − 23 #end if
+ − 24 #if str( $prop ) != '' and str( $prop ) != 'None' :
+ − 25 -prop "$prop"
+ − 26 #end if
+ − 27 | tail -n 5
+ − 28 ]]></command>
+ − 29 <inputs>
+ − 30 <param name="i" label="input file" optional="false" type="data" format="mol2/sdf/drf"/>
+ − 31 <param name="n" label="number of compounds to use from input file" optional="true" type="text" area="true" size="1x5" value=""/>
+ − 32 <param name="offset" label="extract each (i+offset)%k == 0 for o2" optional="true" type="text" area="true" size="1x5" value="0"/>
+ − 33 <param name="k" label="extract each k'th compound for 2nd output file" optional="true" type="text" area="true" size="1x5" value="2"/>
+ − 34 <param name="prop" label="property name" optional="false" area="true" type="text" size="1x15" value="binding_free_energy"/>
+ − 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>