OEAssignHybridizationΒΆ

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 connectivity

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 OEAtomBase.

Warning

The predicted atom hybridization depends on the perceived aromaticity.

  1. If the aromaticity is not perceived prior to calling the OEAssignHybridization function, then OEAssignAromaticFlags is automatically called to perceive the OpenEye aromaticity model. For more details about aromaticity models, see Aromaticity Perception)
  2. Otherwise, the already perceived aromaticity information is used.