importing n gives N

User 870ab5b546

12-11-2014 21:29:00

I don't know whether this is a bug or a feature, but when I import the SMILES string "n" into a Molecule, the aromatic nature of the atom is lost, and it just becomes an ordinary N. Not sure when this behavior changed, but it didn't used to be this way.

ChemAxon a202a732bf

13-11-2014 10:36:27

Hi Bob,


This behavior really has changed in version 5.12. SMILES is supposed to describe only full molecules, not queries. Thus aromatic property is not added to the N atom, it is imported as NH3 which is the closest full molecule to the description 'n' which is not a valid molecule.


To have the aromatic property 'n' should be imported ad SMARTS.


Best regards,


Zsuzsa