If I canonicalize *1**1 in RDKit, I get [*]1:[*]:[*]:1. I expected [*]1[*][*]1.
I can think of no reason that the wildcard type in this context should be assumed to be aromatic. Indeed, ** is canonicalized as [*][*], demonstrating that RDKit does not in general require wildcards to be aromatic. (Else I'd have expected some sort of error message rejecting the input.) Though some other SMILES implementations do, I believe, make the same assumption, others do not, and again, I do not think it is justified. Thanks, -P.
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
