Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.5/galaxyconfigs/tools/PropertyPlotter.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="propertyplotter" name="PropertyPlotter" version="1.5"> | |
| 4 <description>plot molecule properties</description> | |
| 5 <command interpreter="bash"><![CDATA[../../PropertyPlotter | |
| 6 #if str( $i ) != '' and str( $i ) != 'None' : | |
| 7 -i "$i" | |
| 8 #end if | |
| 9 #if str( $p1 ) != '' and str( $p1 ) != 'None' : | |
| 10 -p1 "$p1" | |
| 11 #end if | |
| 12 #if str( $p2 ) != '' and str( $p2 ) != 'None' : | |
| 13 -p2 "$p2" | |
| 14 #end if | |
| 15 #if str( $o ) != '' and str( $o ) != 'None' : | |
| 16 -o "$o" | |
| 17 #end if | |
| 18 -quiet | |
| 19 | tail -n 5 | |
| 20 ]]></command> | |
| 21 <inputs> | |
| 22 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/> | |
| 23 <param name="p1" optional="false" label="name of property 1" area="true" type="text" size="1x15"/> | |
| 24 <param name="p2" optional="true" label="Optional: name of property 2" area="true" type="text" size="1x15"/> | |
| 25 </inputs> | |
| 26 <outputs> | |
| 27 <data name="o" format="png"/> | |
| 28 </outputs> | |
| 29 <help>PropertyPlotter can be used to generate distribution- or scatter-plots of data contained in molecule property-tags. | |
| 30 | |
| 31 In case you want to create a scatter-plot, specify the name of both property-tags to be used with '-p1' and '-p2'. If you want to generate a distribution plot, just specify '-p1'. | |
| 32 The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable. | |
| 33 | |
| 34 The output of this tool is a plot in form of an eps or png-file (as chosen).</help> | |
| 35 </tool> |