bool OEAssignHybridization(OEMolBase &)
Assigns hybridization to all atoms in the given
OEMolBase using calls to
OEGetHybridization function that predicts the
electronic hybridization/geometry of each atom from simple
This function updates the hybridization property of each atom in the
molecule (see namespace OEHybridization).
The assigned hybridization value can be accessed by the
GetHyb method of
The predicted atom hybridization depends on the perceived aromaticity.
- If the aromaticity is not perceived prior to calling the
then OEAssignAromaticFlags is automatically called
to perceive the OpenEye aromaticity model.
For more details about aromaticity models, see Aromaticity Perception)
- Otherwise, the already perceived aromaticity information is used.