Functional group identification

User f69b4744d5

17-11-2009 02:45:20

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

Mike Campbell

ChemAxon efa1591b5a

20-11-2009 15:08:15

Hi Mike,

You are right, neither pmapper nor screenmd are meant for this kind of job.

Did you try jcsearch? You may also wish to take a look at fragmenter.