Hello
I am a Computer Science major trying to use RDKit to build chemical
structure library using SMIRKS. I have a set of rules which I want to use to
transform chemical reaction. I used ChemDB's and Daylight's reaction
transformer. My question is can RDkit process SMIRKS? If yes what classes to
use? I am familiar with rdkit.Chem.AllChem and ChemicalReaction but am not
sure if I can use those with SMIRKS as the same way as this
http://cdb.ics.uci.edu/cgibin/reaction/ReactionProcessorWeb.psp

Any response greatly appreciated

Abhinav

Reply via email to