​​The Cambridge Crystallographic Data Centre (CCDC).
The CCDC websites use cookies. By continuing to browse the site you are agreeing to our use of cookies. For more details about cookies and how to manage them, see our  cookie policy.

What is the naming convention for ligand output files?


The result of each docking attempt is written out as:


where n is the solution number 1,2,3 ... and m# is the number of the ligand, i.e. m1 for the first ligand, m2 for the second, etc.

Please note that the file gold_soln_<ligand_name>_m1_1.mol2 is not necessarily the best GOLD prediction, it is only the solution found in the first docking attempt. However, as GOLD proceeds, symbolic links are created, such that ranked_<ligand_name>_m#_1.mol2 will always point to the current top-ranked solution, ranked_<ligand_name>_m#_2.mol2 will point to the second-best solution, and so on.​