|
0
|
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="ligandfilesplitter" name="LigandFileSplitter" version="0.94">
|
|
|
4 <description>split molecule files</description>
|
|
|
5 <command interpreter="bash"><![CDATA[../../LigandFileSplitter
|
|
|
6 #if str( $i ) != '' and str( $i ) != 'None' :
|
|
|
7 -i "$i"
|
|
|
8 #end if
|
|
|
9 #if str( $no ) != '' and str( $no ) != 'None' :
|
|
|
10 -no "$no"
|
|
|
11 #end if
|
|
|
12 #if str( $o ) != '' and str( $o ) != 'None' :
|
|
|
13 -o "$o"
|
|
|
14 #end if
|
|
|
15 #if str( $o2 ) != '' and str( $o2 ) != 'None' :
|
|
|
16 -o "$o2"
|
|
|
17 #end if
|
|
|
18 #if str( $o3 ) != '' and str( $o3 ) != 'None' :
|
|
|
19 -o "$o3"
|
|
|
20 #end if
|
|
|
21 #if str( $o4 ) != '' and str( $o4 ) != 'None' :
|
|
|
22 -o "$o4"
|
|
|
23 #end if
|
|
|
24 #if str( $o5 ) != '' and str( $o5 ) != 'None' :
|
|
|
25 -o "$o5"
|
|
|
26 #end if
|
|
|
27 #if str( $o6 ) != '' and str( $o6 ) != 'None' :
|
|
|
28 -o "$o6"
|
|
|
29 #end if
|
|
|
30 #if str( $o7 ) != '' and str( $o7 ) != 'None' :
|
|
|
31 -o "$o7"
|
|
|
32 #end if
|
|
|
33 #if str( $o8 ) != '' and str( $o8 ) != 'None' :
|
|
|
34 -o "$o8"
|
|
|
35 #end if
|
|
|
36 #if str( $o9 ) != '' and str( $o9 ) != 'None' :
|
|
|
37 -o "$o9"
|
|
|
38 #end if
|
|
|
39 #if str( $o10 ) != '' and str( $o10 ) != 'None' :
|
|
|
40 -o "$o10"
|
|
|
41 #end if
|
|
|
42 #if str( $o11 ) != '' and str( $o11 ) != 'None' :
|
|
|
43 -o "$o11"
|
|
|
44 #end if
|
|
|
45 #if str( $o12 ) != '' and str( $o12 ) != 'None' :
|
|
|
46 -o "$o12"
|
|
|
47 #end if
|
|
|
48 #if str( $o13 ) != '' and str( $o13 ) != 'None' :
|
|
|
49 -o "$o13"
|
|
|
50 #end if
|
|
|
51 #if str( $o14 ) != '' and str( $o14 ) != 'None' :
|
|
|
52 -o "$o14"
|
|
|
53 #end if
|
|
|
54 #if str( $o15 ) != '' and str( $o15 ) != 'None' :
|
|
|
55 -o "$o15"
|
|
|
56 #end if
|
|
|
57 | tail -n 5
|
|
|
58 ]]></command>
|
|
|
59 <inputs>
|
|
|
60 <param name="i" label="input molecule file" optional="false" type="data" format="mol2/sdf/drf"/>
|
|
|
61 <param name="no" label="no. of splits to be created" optional="false" type="hidden" area="true" size="1x5" value="15"/>
|
|
|
62 </inputs>
|
|
|
63 <outputs>
|
|
|
64 <data name="o" format="mol2/sdf/drf" format_source="i"/>
|
|
|
65 <data name="o2" format="mol2/sdf/drf" format_source="i"/>
|
|
|
66 <data name="o3" format="mol2/sdf/drf" format_source="i"/>
|
|
|
67 <data name="o4" format="mol2/sdf/drf" format_source="i"/>
|
|
|
68 <data name="o5" format="mol2/sdf/drf" format_source="i"/>
|
|
|
69 <data name="o6" format="mol2/sdf/drf" format_source="i"/>
|
|
|
70 <data name="o7" format="mol2/sdf/drf" format_source="i"/>
|
|
|
71 <data name="o8" format="mol2/sdf/drf" format_source="i"/>
|
|
|
72 <data name="o9" format="mol2/sdf/drf" format_source="i"/>
|
|
|
73 <data name="o10" format="mol2/sdf/drf" format_source="i"/>
|
|
|
74 <data name="o11" format="mol2/sdf/drf" format_source="i"/>
|
|
|
75 <data name="o12" format="mol2/sdf/drf" format_source="i"/>
|
|
|
76 <data name="o13" format="mol2/sdf/drf" format_source="i"/>
|
|
|
77 <data name="o14" format="mol2/sdf/drf" format_source="i"/>
|
|
|
78 <data name="o15" format="mol2/sdf/drf" format_source="i"/>
|
|
|
79 </outputs>
|
|
|
80 <help>LigandFileSplitter splits a molecule file into a given number of subsets.
|
|
|
81 Note that the molecules are not sorted in any way for this.
|
|
|
82
|
|
|
83 Since Galaxy does not support a flexible number of output-files, we will create 15 output files when you use LigandFileSplitter in Galaxy.</help>
|
|
|
84 </tool> |
