One option is to construct a library of reaction SMARTS for common chemical
reactions.
Another, more exhaustive, approach is enumerate all possible connectivity
matrices and convert them to molecules
See DOI: 10.1039/C7SC03628K and https://github.com/jensengroup/xyz2mol
I am working on implementing this approach in my spare time
You might also want to look at these papers: 10.1021/ct9003383 and
10.1002/jcc.23271
Best regards, Jan
On 06 Feb 2018, at 10:34, Francisco Leskovar
<[email protected]<mailto:[email protected]>> wrote:
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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