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1 -----------------------------------------------------------------------
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2 CADDSuite - A flexible and open framework and workflow system
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3 for computer-aided drug design
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4 -----------------------------------------------------------------------
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5
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6 This package contains all tools belonging to CADDSuite.
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7 For an overview over the contained tools, please see CADDSuite-description.txt.
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8 After extraction the package, you can directly start the applications using the startup-scripts in the base-folder.
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9
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10 For more information about an individual tool, please call the tool without any parameters (or with '-help').
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11
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12
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13
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14 --------------------------------------------------------------------
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15 Instructions for integration of CADDSuite into the workflow-system
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16 Galaxy (http://getgalaxy.org)
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17 --------------------------------------------------------------------
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18
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19
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20 In order to install CADDSuite into your Galaxy installation, please to the following:
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21
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22 Let's assume $galaxybase is the base-folder of your Galaxy installation.
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23 If you don't have a galaxy-installation yet, download a version from http://getgalaxy.org and follow the installation instructions shown there first.
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24
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25
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26 -- Extract the CADDSuite archive into a new folder $galaxybase/tools/CADDSuite, or extract it somewhere else and create a link named $galaxybase/tools/CADDSuite that points to this destination.
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27
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28 After this, you need to copy a few files that you find in the galaxyconfig/ subfolder of this archive to the destinations specified below:
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29
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30 -- Copy tool_conf.xml and datatypes_conf.xml to $galaxybase if you want to setup your Galaxy instance for exclusive use of CADDSuite, or copy the contents of those files into the files already existing in $galaxybase if you want to keep using tools that came along with the Galaxy installation.
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31
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32 -- Copy molFiles.py, confFiles.py and countResidues.sh to $galaxybase/lib/galaxy/datatypes/
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33
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34 -- Add "#import molFiles, confFiles.py" to the beginning of the file $galaxybase/lib/galaxy/datatypes/registry.py
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35
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36
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37
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38 Last but not least, restart Galaxy.
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39 All CADDSuite tools should now appear in your Galaxy webinterface.
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