Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/galaxyconfigs/tools/MolCombine.xml @ 10:eda78e0f5df6 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:46:08 -0500 |
parents | 488032d372e1 |
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--- a/CADDSuite-1.6/galaxyconfigs/tools/MolCombine.xml Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,49 +0,0 @@ - -<!--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.--> -<tool id="molcombine" name="MolCombine" version="1.6"> - <description>combine molecular files</description> - <command interpreter="bash"><![CDATA[../../MolCombine -#if str( $i1 ) != '' and str( $i1 ) != 'None' : - -i1 "$i1" -#end if -#if str( $i2 ) != '' and str( $i2 ) != 'None' : - -i2 "$i2" -#end if -#if str( $mode ) != '' and str( $mode ) != 'None' : - -mode "$mode" -#end if -#if str( $o ) != '' and str( $o ) != 'None' : - -o "$o" -#end if -#if str( $ignH ) != '' and str( $ignH ) != 'None' : - -ignH -#end if -#if str( $replace_prop ) != '' and str( $replace_prop ) != 'None' : - -replace_prop -#end if -#if str( $rm ) != '' and str( $rm ) != 'None' : - -rm -#end if - | tail -n 5 -]]></command> - <inputs> - <param name="i1" optional="false" label="input molecule file A" type="data" format="mol2/sdf/drf"/> - <param name="i2" optional="false" label="input molecule file B" type="data" format="mol2/sdf/drf"/> - <param name="mode" optional="false" label="'intersection', 'union' or 'b_not_a'" type="select"> - <option value="intersection">intersection</option> - <option value="union">union</option> - <option value="b_not_a">b_not_a</option> - </param> - <param name="ignH" optional="true" label="ignore hydrogens, i.e. match molecules to any protonation state." type="boolean" truevalue="true" falsevalue="" checked="true"/> - <param name="replace_prop" optional="true" label="replace properties from file 1 w/ those from file 2" type="boolean" truevalue="true" falsevalue=""/> - <param name="rm" optional="true" label="remove input files when finished" type="boolean" truevalue="true" falsevalue=""/> - </inputs> - <outputs> - <data name="o" format="mol2/sdf/drf" format_source="i1"/> - </outputs> - <help>This tool generates the intersection or union of two given chemical files. Property-tags of molecules that appear in both input files are automatically merged. - -If you want to match molecules regardless of their protonation state, use option '-ignH'. - -Output of this tool is a file containing the union resp. intersection of all molecules of input A and B.</help> -</tool> \ No newline at end of file