Ricardo Rodriguez 73e91a6344 Fixes #7318 (#7319) ...

* fix hybridization for atoms with outgoing dative bonds

* expose and wrap C++ numPiElectrons

* deprecate AtomPairs.Utils.NumPiElectrons

* add & update tests

* fix draw2d test

* update expected hash

* add hybridization test

* move numPiElectrons to Atom.h

* take reference instead of ptr

2024-04-03 15:34:37 +02:00

29 KiB

Raw Blame History

View Raw