Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.1/galaxyconfigs/tools/EvenSplit.xml @ 6:decca54699e3
Uploaded Version 1.1
author | marcel |
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date | Thu, 12 Jan 2012 11:07:03 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.1/galaxyconfigs/tools/EvenSplit.xml Thu Jan 12 11:07:03 2012 -0500 @@ -0,0 +1,41 @@ + +<!--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="1.1"> + <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> \ No newline at end of file