Hi all!
I was wondering what is the best approach to generating all the possible
products for a given set of reactants using RDkit. My goal is to be able to
find all possible products and then carry out a Nuged Elastic Band
calculation to estimate the rate constants of those reactions.
I would like to use this approach for detecting degradation pathways in
pharmaceutical dosage forms. For example, if a molecule with a carbonyl
group and a molecule with a nuclephilic amino group are specified, I would
like to be able to automatically predict a Milliard reaction.
Thank you so much for your help and time.
Kind regards,
Francisco
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