Short GRADE test distributed with BUSTER

this applies to versions of BUSTER distributed after January 2011

In the directory


you will find the script 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

Page by Tom Womack 31 Jan 2011. Any questions regarding our software or this wiki should be directed to