Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.5/galaxyconfigs/tools/EvenSplit.xml @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:08:49 -0400 |
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| 14:55c32b55c2c2 | 15:ac342506cd4e |
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| 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="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> |