OEPerceiveBondOrders

void OEPerceiveBondOrders(OEMolBase &mol)

Attempts to determine bond orders from the 3D geometry and connectivity of a molecule. If the connectivity is unspecified, the OEChem function OEDetermineConnectivity must be called prior to this function.

This function invalidates the aromaticity flags of the molecule’s atoms and bonds. If necessary, these aromaticity flags may either be cleared using OEClearAromaticFlags or set appropriately by calling OEAssignAromaticFlags, after calling this function.