view CADDSuite-1.5/galaxyconfigs/tools/PropertyPlotter.xml @ 7:bfab27640f5e draft

CADDSuite version 1.5

<!--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="propertyplotter" name="PropertyPlotter" version="1.5">
    <description>plot molecule properties</description>
    <command interpreter="bash"><![CDATA[../../PropertyPlotter 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if
#if str( $p1 ) != ''  and str( $p1 ) != 'None' :
   -p1 "$p1"
#end if
#if str( $p2 ) != ''  and str( $p2 ) != 'None' :
   -p2 "$p2"
#end if
#if str( $o ) != ''  and str( $o ) != 'None' :
   -o "$o"
#end if
-quiet 
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
        <param name="p1" optional="false" label="name of property 1" area="true" type="text" size="1x15"/>
        <param name="p2" optional="true" label="Optional: name of property 2" area="true" type="text" size="1x15"/>
    </inputs>
    <outputs>
        <data name="o" format="png"/>
    </outputs>
    <help>PropertyPlotter can be used to generate distribution- or scatter-plots of data contained in molecule property-tags.

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'.
The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.

The output of this tool is a plot in form of an eps or png-file (as chosen).</help>
</tool>