Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.6/galaxyconfigs/tools/RMSDCalculator.xml @ 18:026f5a483650 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:47:45 -0500 |
parents | 25a03362403c |
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--- a/CADDSuite-1.6/galaxyconfigs/tools/RMSDCalculator.xml Sat Dec 15 13:10:41 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,31 +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="rmsdcalculator" name="RMSDCalculator" version="1.6"> - <description>calculate RMSD between poses</description> - <command interpreter="bash"><![CDATA[../../RMSDCalculator -#if str( $i ) != '' and str( $i ) != 'None' : - -i "$i" -#end if -#if str( $org ) != '' and str( $org ) != 'None' : - -org "$org" -#end if -#if str( $o ) != '' and str( $o ) != 'None' : - -o "$o" -#end if --quiet - | tail -n 5 -]]></command> - <inputs> - <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/> - <param name="org" optional="false" label="molecule file containing the original ('true') poses" type="data" format="mol2/sdf/drf"/> - </inputs> - <outputs> - <data name="o" format="mol2/sdf/drf" format_source="i"/> - </outputs> - <help>This tool calculates the RMSD between different conformations of the same molecule. - -Therefore this tool can for example be used to evaluate the different between ligands taken from co-crystal structures and their poses generated by a docking. -Molecules may be sorted differently in the two input files; a topology hashkey will be used to match molecules to each other. - -Output of this tool is a molecule file which will for each molecule contain a property-tag 'RMSD' holding the calculated RMSD value.</help> -</tool> \ No newline at end of file