RDkit discussion group,
Is it possible to automatically generate reaction SMARTS in
RDkit from reactant(s) and product(s)? If so, are there various
"trims" that can be performed to focus on the reaction center
going out certain number of atoms which could be used to specify
reaction specificity.
For example, suppose I have
reactant_smiles = 'CCO'
product_smiles = 'CC=O'
I am looking for PYTHON/RDkit code that would automatically
generate reaction SMARTS such as:
[*:1]-[C]-[O]>> [*:1]-[C]=[O]
I would be grateful for any suggestions, code, literature examples, etc.
Thank you.
Regards,
Jim Metz
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