view CADDSuite-1.0.1/galaxyconfigs/tools/EvenSplit.xml @ 5:e30a41af9d2b

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<!--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="evensplit" name="EvenSplit" version="1.0.1">
    <description>generate splits w/ equal property range</description>
    <command interpreter="bash"><![CDATA[../../EvenSplit 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if
#if str( $o1 ) != ''  and str( $o1 ) != 'None' :
   -o1 "$o1"
#end if
#if str( $o2 ) != ''  and str( $o2 ) != 'None' :
   -o2 "$o2"
#end if
#if str( $prop ) != ''  and str( $prop ) != 'None' :
   -prop "$prop"
#end if
#if str( $n ) != ''  and str( $n ) != 'None' :
   -n "$n"
#end if
#if str( $k ) != ''  and str( $k ) != 'None' :
   -k "$k"
#end if
#if str( $offset ) != ''  and str( $offset ) != 'None' :
   -offset "$offset"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
        <param name="prop" optional="false" label="property name" area="true" type="text" size="1x15" value="binding_free_energy"/>
        <param name="n" optional="true" label="Optional: max. number of compounds to use from input file" type="text" area="true" size="1x5" value=""/>
        <param name="k" optional="true" label="Optional: extract each k'th compound to 2nd output file" type="text" area="true" size="1x5" value="2"/>
        <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"/>
    </inputs>
    <outputs>
        <data name="o1" format="mol2/sdf/drf" format_source="i"/>
        <data name="o2" format="mol2/sdf/drf" format_source="i"/>
    </outputs>
    <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>
</tool>