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
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
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