Hi everyone,
Why is it that when I canonicalize the following smiles_1 I get its
unexpected kekule form, whereas when I canonicalize a similar smiles_2, I
get its expected aromatic form?
>From rdkit import Chem
smiles1 = Chem.CanonSmiles("N12C=CC=CC1=NCC2")
smiles
==> 'C1=CC2=NCCN2C=C1'
smiles2 = Chem.CanonSmiles("CN=C1C=CC=CN1C")
smiles2
==> 'CN=c1ccccn1C'
I would like to get the aromatic form in both cases... Is there a way to
force the aromatic form?
Best,
Alexis
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
