annotate CADDSuite-1.6/README @ 8:dbb480e39d95 draft

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   CADDSuite - A flexible and open framework and workflow system
               for computer-aided drug design
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This package contains all tools belonging to CADDSuite.
For an overview over the contained tools, please see CADDSuite-description.txt.
After extraction the package, you can directly start the applications using the startup-scripts in the base-folder.

For more information about an individual tool, please call the tool without any parameters (or with '-help').



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Instructions for integration of CADDSuite into the workflow-system
Galaxy (http://getgalaxy.org)
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In order to install CADDSuite into your Galaxy installation, please to the following:

Let's assume $galaxybase is the base-folder of your Galaxy installation.
If you don't have a galaxy-installation yet, download a version from http://getgalaxy.org and follow the installation instructions shown there first.


-- 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.

After this, you need to copy a few files that you find in the galaxyconfig/ subfolder of this archive to the destinations specified below:

-- 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.

-- Copy molFiles.py, confFiles.py and countResidues.sh to $galaxybase/lib/galaxy/datatypes/

-- Add "#import molFiles, confFiles.py" to the beginning of the file $galaxybase/lib/galaxy/datatypes/registry.py



Last but not least, restart Galaxy.
All CADDSuite tools should now appear in your Galaxy webinterface.