Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/galaxyconfigs/tools/RMSDCalculator.xml @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author | marcel |
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date | Tue, 07 Jun 2011 16:43:30 -0400 |
parents | |
children | 867bf9f815a0 |
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-1:000000000000 | 0:bac3c274238f |
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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="rmsdcalculator" name="RMSDCalculator" version="0.93"> | |
4 <description>calculate RMSD between poses</description> | |
5 <command interpreter="bash"><![CDATA[../../RMSDCalculator | |
6 #if str( $i ) != '' and str( $i ) != 'None' : | |
7 -i "$i" | |
8 #end if | |
9 #if str( $org ) != '' and str( $org ) != 'None' : | |
10 -org "$org" | |
11 #end if | |
12 #if str( $o ) != '' and str( $o ) != 'None' : | |
13 -o "$o" | |
14 #end if | |
15 -quiet | |
16 | tail -n 5 | |
17 ]]></command> | |
18 <inputs> | |
19 <param name="i" label="input molecule file" optional="false" type="data" format="mol2/sdf/drf"/> | |
20 <param name="org" label="molecule file containing the original ('true') poses" optional="false" type="data" format="mol2/sdf/drf"/> | |
21 </inputs> | |
22 <outputs> | |
23 <data name="o" format="mol2/sdf/drf" format_source="i"/> | |
24 </outputs> | |
25 <help>This tool calculates the RMSD between different conformations of the same molecule. | |
26 | |
27 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. | |
28 Molecules may be sorted differently in the two input files; a topology hashkey will be used to match molecules to each other. | |
29 | |
30 Output of this tool is a molecule file which will for each molecule contain a property-tag 'RMSD' holding the calculated RMSD value.</help> | |
31 </tool> |