|
2
|
1 <?xml version='1.0' encoding='UTF-8'?>
|
|
|
2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
|
|
|
3 <!--Proposed Tool Section: [Analysis]-->
|
|
|
4 <tool id="PropertyPlotter" name="PropertyPlotter" version="1.1.0">
|
|
|
5 <description>plot molecule properties</description>
|
|
|
6 <macros>
|
|
|
7 <token name="@EXECUTABLE@">PropertyPlotter</token>
|
|
|
8 <import>macros.xml</import>
|
|
|
9 </macros>
|
|
|
10 <expand macro="stdio"/>
|
|
|
11 <expand macro="requirements"/>
|
|
|
12 <command>PropertyPlotter
|
|
|
13
|
|
|
14 #if $param_i:
|
|
|
15 -i $param_i
|
|
|
16 #end if
|
|
|
17 #if $param_p1:
|
|
|
18 -p1 "$param_p1"
|
|
|
19 #end if
|
|
|
20 #if $param_p2:
|
|
|
21 -p2 "$param_p2"
|
|
|
22 #end if
|
|
|
23 #if $param_o:
|
|
|
24 -o $param_o
|
|
|
25 #end if
|
|
|
26 #if $param_quiet:
|
|
|
27 -quiet $param_quiet
|
|
|
28 #end if
|
|
|
29 </command>
|
|
|
30 <inputs>
|
|
|
31 <param name="param_i" type="data" format="mol2,sdf,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input file" help="(-i) "/>
|
|
|
32 <param name="param_p1" type="text" size="30" value="<class 'CTDopts.CTDopts._Null'>" label="name of property 1" help="(-p1) ">
|
|
|
33 <sanitizer>
|
|
|
34 <valid initial="string.printable">
|
|
|
35 <remove value="'"/>
|
|
|
36 <remove value="""/>
|
|
|
37 </valid>
|
|
|
38 </sanitizer>
|
|
|
39 </param>
|
|
|
40 <param name="param_p2" type="text" size="30" value="<class 'CTDopts.CTDopts._Null'>" label="name of property 2" help="(-p2) ">
|
|
|
41 <sanitizer>
|
|
|
42 <valid initial="string.printable">
|
|
|
43 <remove value="'"/>
|
|
|
44 <remove value="""/>
|
|
|
45 </valid>
|
|
|
46 </sanitizer>
|
|
|
47 </param>
|
|
|
48 <param name="param_quiet" type="integer" min="0" max="1" optional="True" value="0" label="be quiet, i.e. do not print progress information" help="(-quiet) "/>
|
|
|
49 </inputs>
|
|
|
50 <expand macro="advanced_options"/>
|
|
|
51 <outputs>
|
|
|
52 <data name="param_o" format="eps"/>
|
|
|
53 </outputs>
|
|
|
54 <help>PropertyPlotter can be used to generate distribution- or scatter-plots of data contained in molecule property-tags.
|
|
|
55
|
|
|
56 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'.
|
|
|
57 The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.
|
|
|
58
|
|
|
59 The output of this tool is a plot in form of an eps or png-file (as chosen).
|
|
|
60
|
|
|
61 </help>
|
|
|
62 </tool>
|
