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.

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