Open Boxylmer opened 10 months ago
Similarly I'm catching some sp3 aromatic nitrogen and sulfur as well, but not carbon. The full table of the combinations are shown below (I'm working on some fragmentation schemes)
sp3 O (aromatic) => 6
sp3 S => 11
H => 1875
sp3 N => 39
sp2 N (aromatic) => 18
sp2 C (aromatic) => 1425
sp3 O => 166
sp2 C => 118
sp3 I => 2
sp3 Cl => 152
sp2 O => 134
sp3 P => 1
S => 10
sp2 N => 34
sp3 S (aromatic) => 5
P => 2
sp3 F => 35
sp3 N (aromatic) => 11
sp2 S => 3
sp3 Br => 40
sp3 C => 344
sp N => 11
sp C => 16
Thank you for the comment.
I'm working on hybridization now and there maybe some degradation.
For now, newly introduced hybridization_delocalized(mol)
method may work better.
Still discretized aromaticity and orbital hybridization is a difficult problem and there should be options which types of atoms are considered aromatic/hybridized
Hey Mojaie!
Should this be happening? I've found a few molecules that have oxygens showing up as SP3 and aromatic, see the MWE below for the ones I've caught.
Best, Will.