Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite-1.5/README @ 7:bfab27640f5e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:13:59 -0400 |
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| 6:decca54699e3 | 7:bfab27640f5e |
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| 1 ----------------------------------------------------------------------- | |
| 2 CADDSuite - A flexible and open framework and workflow system | |
| 3 for computer-aided drug design | |
| 4 ----------------------------------------------------------------------- | |
| 5 | |
| 6 This package contains all tools belonging to CADDSuite. | |
| 7 For an overview over the contained tools, please see CADDSuite-description.txt. | |
| 8 After extraction the package, you can directly start the applications using the startup-scripts in the base-folder. | |
| 9 | |
| 10 For more information about an individual tool, please call the tool without any parameters (or with '-help'). | |
| 11 | |
| 12 | |
| 13 | |
| 14 -------------------------------------------------------------------- | |
| 15 Instructions for integration of CADDSuite into the workflow-system | |
| 16 Galaxy (http://getgalaxy.org) | |
| 17 -------------------------------------------------------------------- | |
| 18 | |
| 19 | |
| 20 In order to install CADDSuite into your Galaxy installation, please to the following: | |
| 21 | |
| 22 Let's assume $galaxybase is the base-folder of your Galaxy installation. | |
| 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. | |
| 24 | |
| 25 | |
| 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. | |
| 27 | |
| 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: | |
| 29 | |
| 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. | |
| 31 | |
| 32 -- Copy molFiles.py, confFiles.py and countResidues.sh to $galaxybase/lib/galaxy/datatypes/ | |
| 33 | |
| 34 -- Add "#import molFiles, confFiles.py" to the beginning of the file $galaxybase/lib/galaxy/datatypes/registry.py | |
| 35 | |
| 36 | |
| 37 | |
| 38 Last but not least, restart Galaxy. | |
| 39 All CADDSuite tools should now appear in your Galaxy webinterface. | |
| 40 | |
| 41 |