Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite/galaxyconfigs/tools/MolFilter.xml @ 4:af446ca2d5c6

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Uploaded
author marcel
date Fri, 02 Sep 2011 08:54:17 -0400
parents bb26168c5715
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3:bb26168c5715 4:af446ca2d5c6
35 #end if 35 #end if
36 #if str( $o ) != '' and str( $o ) != 'None' : 36 #if str( $o ) != '' and str( $o ) != 'None' :
37 -o "$o" 37 -o "$o"
38 #end if 38 #end if
39 -quiet 39 -quiet
40 #if str( $rm ) != '' and str( $rm ) != 'None' :
41 -rm
42 #end if
40 | tail -n 5 43 | tail -n 5
41 ]]></command> 44 ]]></command>
42 <inputs> 45 <inputs>
43 <param name="i" optional="false" label="input molecule-file" type="data" format="mol2/sdf/drf"/> 46 <param name="i" optional="false" label="input molecule-file" type="data" format="mol2/sdf/drf"/>
44 <param name="q" optional="true" label="query molecules for similarity searching" type="data" format="txt"/> 47 <param name="q" optional="true" label="query molecules for similarity searching" type="data" format="txt"/>
48 <param name="min_MW" optional="true" label="Optional: minimal molecular weight" type="text" area="true" size="1x5" value=""/> 51 <param name="min_MW" optional="true" label="Optional: minimal molecular weight" type="text" area="true" size="1x5" value=""/>
49 <param name="max_MW" optional="true" label="Optional: maximal molecular weight" type="text" area="true" size="1x5" value=""/> 52 <param name="max_MW" optional="true" label="Optional: maximal molecular weight" type="text" area="true" size="1x5" value=""/>
50 <param name="min_sim" optional="true" label="Optional: minimal average similarity" type="text" area="true" size="1x5" value=""/> 53 <param name="min_sim" optional="true" label="Optional: minimal average similarity" type="text" area="true" size="1x5" value=""/>
51 <param name="max_sim" optional="true" label="Optional: maximal similarity" type="text" area="true" size="1x5" value=""/> 54 <param name="max_sim" optional="true" label="Optional: maximal similarity" type="text" area="true" size="1x5" value=""/>
52 <param name="smarts" optional="true" label="Optional: SMARTS pattern" area="true" type="text" size="1x15"/> 55 <param name="smarts" optional="true" label="Optional: SMARTS pattern" area="true" type="text" size="1x15"/>
56 <param name="rm" optional="true" label="remove input file when finished" type="boolean" truevalue="true" falsevalue=""/>
53 </inputs> 57 </inputs>
54 <outputs> 58 <outputs>
55 <data name="o" format="mol2/sdf/drf" format_source="i"/> 59 <data name="o" format="mol2/sdf/drf" format_source="i"/>
56 </outputs> 60 </outputs>
57 <help>MolFilter can filter molecules from a molecule input file according to SMARTS expressions, logP, molecular weight, or similarity to query molecule(s). 61 <help>MolFilter can filter molecules from a molecule input file according to SMARTS expressions, logP, molecular weight, or similarity to query molecule(s).