Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/galaxyconfigs/tools/MolFilter.xml @ 5:b7a89b15646f

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Uploaded
author marcel
date Tue, 12 Jul 2011 10:23:33 -0400
parents bac3c274238f
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4:02c8570cde57 5:b7a89b15646f
38 #end if 38 #end if
39 -quiet 39 -quiet
40 | tail -n 5 40 | tail -n 5
41 ]]></command> 41 ]]></command>
42 <inputs> 42 <inputs>
43 <param name="i" label="input molecule-file" optional="false" type="data" format="mol2/sdf/drf"/> 43 <param name="i" optional="false" label="input molecule-file" type="data" format="mol2/sdf/drf"/>
44 <param name="q" label="query molecules for similarity searching" optional="true" type="data" format="txt"/> 44 <param name="q" optional="true" label="query molecules for similarity searching" type="data" format="txt"/>
45 <param name="smarts_file" label="SMARTS pattern" optional="true" type="data" format="data"/> 45 <param name="smarts_file" optional="true" label="SMARTS pattern" type="data" format="data"/>
46 <param name="min_logP" label="minimal logP value" optional="true" type="text" area="true" size="1x5" value=""/> 46 <param name="min_logP" optional="true" label="Optional: minimal logP value" type="text" area="true" size="1x5" value=""/>
47 <param name="max_logP" label="maximal logP value" optional="true" type="text" area="true" size="1x5" value=""/> 47 <param name="max_logP" optional="true" label="Optional: maximal logP value" type="text" area="true" size="1x5" value=""/>
48 <param name="min_MW" label="minimal molecular weight" optional="true" type="text" area="true" size="1x5" value=""/> 48 <param name="min_MW" optional="true" label="Optional: minimal molecular weight" type="text" area="true" size="1x5" value=""/>
49 <param name="max_MW" label="maximal molecular weight" optional="true" 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=""/>
50 <param name="min_sim" label="minimal average similarity" optional="true" 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=""/>
51 <param name="max_sim" label="maximal similarity" optional="true" 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=""/>
52 <param name="smarts" label="SMARTS pattern" optional="true" area="true" type="text" size="1x15"/> 52 <param name="smarts" optional="true" label="Optional: SMARTS pattern" area="true" type="text" size="1x15"/>
53 </inputs> 53 </inputs>
54 <outputs> 54 <outputs>
55 <data name="o" format="mol2/sdf/drf" format_source="i"/> 55 <data name="o" format="mol2/sdf/drf" format_source="i"/>
56 </outputs> 56 </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). 57 <help>MolFilter can filter molecules from a molecule input file according to SMARTS expressions, logP, molecular weight, or similarity to query molecule(s).