Mercurial > repos > marcel > caddsuite_linux_x86_64
annotate 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 |
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children | 867bf9f815a0 |
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Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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1 |
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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.--> |
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3 <tool id="rmsdcalculator" name="RMSDCalculator" version="0.93"> |
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4 <description>calculate RMSD between poses</description> |
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5 <command interpreter="bash"><![CDATA[../../RMSDCalculator |
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6 #if str( $i ) != '' and str( $i ) != 'None' : |
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7 -i "$i" |
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8 #end if |
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9 #if str( $org ) != '' and str( $org ) != 'None' : |
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10 -org "$org" |
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11 #end if |
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12 #if str( $o ) != '' and str( $o ) != 'None' : |
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13 -o "$o" |
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14 #end if |
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15 -quiet |
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16 | tail -n 5 |
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17 ]]></command> |
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18 <inputs> |
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19 <param name="i" label="input molecule file" optional="false" type="data" format="mol2/sdf/drf"/> |
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20 <param name="org" label="molecule file containing the original ('true') poses" optional="false" type="data" format="mol2/sdf/drf"/> |
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21 </inputs> |
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22 <outputs> |
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23 <data name="o" format="mol2/sdf/drf" format_source="i"/> |
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24 </outputs> |
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25 <help>This tool calculates the RMSD between different conformations of the same molecule. |
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26 |
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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. |
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28 Molecules may be sorted differently in the two input files; a topology hashkey will be used to match molecules to each other. |
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29 |
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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> |
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31 </tool> |