Files
rdkit/Code
Yakov Pechersky 08552e56b1 atropisomer bond atoms are checked explicitly for SP2 hybridization (#8974)
* atropisomer bond atoms are checked explicitly for SP2 hybridization

before, we checked only on totalDegree = 2 or 3,
but this causes false positives for something like a chiral sulfoxide
since the S is tetrahedral (sp3) but has only 3 substituents.
the hybridization code relies on totalDegree,
but modified to include and making sure to include conjugation
so while this is more expensive per molecule, it is closer to intent

Closes #8973

* assert we got no warnings on sulfinamides

* cleanup

* bring back degree based check, quick pass so that we don't run expensive calc on all mols with wedge bonds

* bring conformer back
2025-12-29 18:04:40 +01:00
..
2025-11-27 14:25:57 +01:00
2025-10-08 16:08:01 +02:00
2025-10-08 16:08:01 +02:00
2025-10-08 16:08:01 +02:00
2023-11-10 15:32:54 +01:00
2019-10-10 20:18:43 +09:00