I am currently looking for a method of automatically assigning functional groups and fragments to structures within a database. Ideally, I would like to scan an SDF file against a configuration file of predefined functionalities (SMILES / SMARTS) and return hits for the appropriate groups.
Has anyone else addressed this challenge and if so, which tools did you use? I have looked briefly at Pmapper and ScreenMD, but have not been able to get the output I would like. I would appreciate any tips from people who have tackled this or similar problems.
Thanks in advance