----------------------------------------------------------------------- CADDSuite - A flexible and open framework and workflow system for computer-aided drug design ----------------------------------------------------------------------- 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'). -------------------------------------------------------------------- Instructions for integration of CADDSuite into the workflow-system Galaxy (http://getgalaxy.org) -------------------------------------------------------------------- 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.