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

45 KiB

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