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comparison CADDSuite/galaxyconfigs/tools/DBExporter.xml @ 0:8ce0411aaeb3

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Uploaded CADDSuite version 0.94
author marcel
date Sun, 26 Jun 2011 14:01:09 -0400
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-1:000000000000 0:8ce0411aaeb3
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="dbexporter" name="DBExporter" version="0.94 (ob)">
4 <description>export molecules from data base</description>
5 <command interpreter="bash"><![CDATA[../../DBExporter
6 #if str( $o ) != '' and str( $o ) != 'None' :
7 -o "$o"
8 #end if
9 #if str( $start_id ) != '' and str( $start_id ) != 'None' :
10 -start_id "$start_id"
11 #end if
12 #if str( $end_id ) != '' and str( $end_id ) != 'None' :
13 -end_id "$end_id"
14 #end if
15 #if str( $min_logP ) != '' and str( $min_logP ) != 'None' :
16 -min_logP "$min_logP"
17 #end if
18 #if str( $max_logP ) != '' and str( $max_logP ) != 'None' :
19 -max_logP "$max_logP"
20 #end if
21 #if str( $min_MW ) != '' and str( $min_MW ) != 'None' :
22 -min_MW "$min_MW"
23 #end if
24 #if str( $max_MW ) != '' and str( $max_MW ) != 'None' :
25 -max_MW "$max_MW"
26 #end if
27 #if str( $max_mols ) != '' and str( $max_mols ) != 'None' :
28 -max_mols "$max_mols"
29 #end if
30 #if str( $target ) != '' and str( $target ) != 'None' :
31 -target "$target"
32 #end if
33 #if str( $q ) != '' and str( $q ) != 'None' :
34 -q "$q"
35 #end if
36 #if str( $min_sim ) != '' and str( $min_sim ) != 'None' :
37 -min_sim "$min_sim"
38 #end if
39 #if str( $max_sim ) != '' and str( $max_sim ) != 'None' :
40 -max_sim "$max_sim"
41 #end if
42 #if str( $smarts ) != '' and str( $smarts ) != 'None' :
43 -smarts "$smarts"
44 #end if
45 #if str( $smarts_file ) != '' and str( $smarts_file ) != 'None' :
46 -smarts_file "$smarts_file"
47 #end if
48 #if str( $uck ) != '' and str( $uck ) != 'None' :
49 -uck "$uck"
50 #end if
51 #if str( $d ) != '' and str( $d ) != 'None' :
52 -d "$d"
53 #end if
54 #if str( $u ) != '' and str( $u ) != 'None' :
55 -u "$u"
56 #end if
57 #if str( $h ) != '' and str( $h ) != 'None' :
58 -h "$h"
59 #end if
60 #if str( $port ) != '' and str( $port ) != 'None' :
61 -port "$port"
62 #end if
63 #if str( $p ) != '' and str( $p ) != 'None' :
64 -p "$p"
65 #end if
66 #if str( $s ) != '' and str( $s ) != 'None' :
67 -s
68 #end if
69 | tail -n 5
70 ]]></command>
71 <inputs>
72 <param name="q" label="query molecules for similarity searching" optional="true" type="data" format="mol2/sdf/drf"/>
73 <param name="smarts_file" label="SMARTS pattern" optional="true" type="data" format="data"/>
74 <param name="start_id" label="ID of the first conformation to be exported" optional="true" type="text" area="true" size="1x5" value=""/>
75 <param name="end_id" label="ID of the last conformation to be exported" optional="true" type="text" area="true" size="1x5" value=""/>
76 <param name="min_logP" label="minimal logP value" optional="true" type="text" min="-10.000000" max="10.000000" area="true" size="1x5" value=""/>
77 <param name="max_logP" label="maximal logP value" optional="true" type="text" min="-10.000000" max="10.000000" area="true" size="1x5" value=""/>
78 <param name="min_MW" label="minimal molecular weight" optional="true" type="text" area="true" size="1x5" value=""/>
79 <param name="max_MW" label="maximal molecular weight" optional="true" type="text" area="true" size="1x5" value=""/>
80 <param name="max_mols" label="max. number of molecules to be exported" optional="true" type="text" area="true" size="1x5" value=""/>
81 <param name="target" label="target/dataset name whose molecules should be exported" optional="true" area="true" type="text" size="1x15"/>
82 <param name="min_sim" label="minimal average similarity" optional="true" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value=""/>
83 <param name="max_sim" label="maximal similarity" optional="true" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value=""/>
84 <param name="smarts" label="SMARTS pattern" optional="true" area="true" type="text" size="1x15"/>
85 <param name="uck" label="UCK key" optional="true" area="true" type="text" size="1x15"/>
86 <param name="d" label="database name" optional="false" area="true" type="text" size="1x15"/>
87 <param name="u" label="database username" optional="false" area="true" type="text" size="1x15"/>
88 <param name="h" label="database host" optional="false" area="true" type="text" size="1x15"/>
89 <param name="port" label="database port" optional="true" type="text" area="true" size="1x5" value="3306"/>
90 <param name="p" label="database password" optional="false" area="true" type="text" size="1x15"/>
91 <param name="s" label="show summary of datasets in database" optional="true" type="boolean" truevalue="true" falsevalue=""/>
92 </inputs>
93 <outputs>
94 <data name="o" format="mol2/sdf/drf"/>
95 </outputs>
96 <help>This tool exports compounds from a database to a molecular file. Compounds can be filtered according to (among others) SMARTS expressions, logP, molecular weight, or similarity to query molecule(s) and dataset name.</help>
97 </tool>