Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite-1.6/galaxyconfigs/tools/MolFilter.xml @ 8:dbb480e39d95 draft
Uploaded
author | marcel |
---|---|
date | Sat, 15 Dec 2012 13:15:46 -0500 |
parents | |
children |
comparison
equal
deleted
inserted
replaced
7:bfab27640f5e | 8:dbb480e39d95 |
---|---|
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="molfilter" name="MolFilter" version="1.6"> | |
4 <description>filter molecule files</description> | |
5 <command interpreter="bash"><![CDATA[../../MolFilter | |
6 #if str( $i ) != '' and str( $i ) != 'None' : | |
7 -i "$i" | |
8 #end if | |
9 #if str( $min_logP ) != '' and str( $min_logP ) != 'None' : | |
10 -min_logP "$min_logP" | |
11 #end if | |
12 #if str( $max_logP ) != '' and str( $max_logP ) != 'None' : | |
13 -max_logP "$max_logP" | |
14 #end if | |
15 #if str( $min_MW ) != '' and str( $min_MW ) != 'None' : | |
16 -min_MW "$min_MW" | |
17 #end if | |
18 #if str( $max_MW ) != '' and str( $max_MW ) != 'None' : | |
19 -max_MW "$max_MW" | |
20 #end if | |
21 #if str( $q ) != '' and str( $q ) != 'None' : | |
22 -q "$q" | |
23 #end if | |
24 #if str( $min_sim ) != '' and str( $min_sim ) != 'None' : | |
25 -min_sim "$min_sim" | |
26 #end if | |
27 #if str( $max_sim ) != '' and str( $max_sim ) != 'None' : | |
28 -max_sim "$max_sim" | |
29 #end if | |
30 #if str( $min_div ) != '' and str( $min_div ) != 'None' : | |
31 -min_div "$min_div" | |
32 #end if | |
33 #if str( $smarts ) != '' and str( $smarts ) != 'None' : | |
34 -smarts "$smarts" | |
35 #end if | |
36 #if str( $smarts_file ) != '' and str( $smarts_file ) != 'None' : | |
37 -smarts_file "$smarts_file" | |
38 #end if | |
39 #if str( $o ) != '' and str( $o ) != 'None' : | |
40 -o "$o" | |
41 #end if | |
42 #if str( $pairs ) != '' and str( $pairs ) != 'None' : | |
43 -pairs | |
44 #end if | |
45 -quiet | |
46 #if str( $rm ) != '' and str( $rm ) != 'None' : | |
47 -rm | |
48 #end if | |
49 | tail -n 5 | |
50 ]]></command> | |
51 <inputs> | |
52 <param name="i" optional="false" label="input molecule-file" type="data" format="mol2/sdf/drf"/> | |
53 <param name="q" optional="true" label="query molecules for similarity searching" type="data" format="txt"/> | |
54 <param name="smarts_file" optional="true" label="SMARTS pattern" type="data" format="txt"/> | |
55 <param name="min_logP" optional="true" label="Optional: minimal logP value" type="text" area="true" size="1x5" value=""/> | |
56 <param name="max_logP" optional="true" label="Optional: maximal logP value" type="text" area="true" size="1x5" value=""/> | |
57 <param name="min_MW" optional="true" label="Optional: minimal molecular weight" type="text" area="true" size="1x5" value=""/> | |
58 <param name="max_MW" optional="true" label="Optional: maximal molecular weight" type="text" area="true" size="1x5" value=""/> | |
59 <param name="min_sim" optional="true" label="Optional: minimal similarity to a query molecule" type="text" area="true" size="1x5" value=""/> | |
60 <param name="max_sim" optional="true" label="Optional: maximal similarity to a query molecule" type="text" area="true" size="1x5" value=""/> | |
61 <param name="min_div" optional="true" label="Optional: min. pairwise diversity between hits" type="text" area="true" size="1x5" value=""/> | |
62 <param name="smarts" optional="true" label="Optional: SMARTS pattern" area="true" type="text" size="1x15"/> | |
63 <param name="pairs" optional="true" label="output result of sim. search as pairs of input-, query-molecule" type="boolean" truevalue="true" falsevalue=""/> | |
64 <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/> | |
65 </inputs> | |
66 <outputs> | |
67 <data name="o" format="mol2/sdf/drf" format_source="i"/> | |
68 </outputs> | |
69 <help>MolFilter can filter molecules from a molecule input file according to SMARTS expressions, logP, molecular weight, or similarity to query molecule(s). | |
70 | |
71 Output of this tool is a molecule file that contains all compounds that fulfilled the specified search criteria.</help> | |
72 </tool> |