|
6
|
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="1.1">
|
|
|
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> |
