Short GRADE test distributed with BUSTER

this applies to versions of BUSTER distributed after January 2011

In the directory

$BDG_home/autoBUSTER/samples

you will find the script grade_test.sh which runs a couple of ligands through the grade_PDB_ligand tool. This tool uses a combination of the CCDC tools querying the Cambridge Structural Database and the RM1 semi-empirical quantum mechanics software to produces a dictionary for any three-letter code known to the PDB and recorded at the LigandExpo site.

• You need a mogul license to run this - we've tested it with the 2010 and 2011 versions.
• It also requires that you have set up the tool babel

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Page by Tom Womack 31 Jan 2011. Any questions regarding our software or this wiki should be directed to buster-develop@globalphasing.com