Hello,
I'm interested in using AllChem.ReactionFromSmarts to predict product for a
specific reaction.
For example, I want to describe the reaction between double bonds and a
carbo-cations.
*I tried: *
rxn = AllChem.ReactionFromSmarts("([C:1]=[C:2].[*:3][*+:4])>>[*:1][*:4]")
m1 = Chem.MolFromSmiles('C=CC([CH2+])CCC=C(C)C')
ps = rxn.RunReactants((m1,))
*and it gave me four molecules: *
[CH2+]C [CH2+]C [CH2+]CCC
[CH2+]C(C)C
the problem here that it does not describe the ring-closure molecules and
it somehow cuts the rest of the molecule, if someone has any suggestions of
how to change the SMARTS descriptions that it will define the right
reaction.
Thank you very much,
Shani
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