4.87 OEKekulize

bool OEKekulize(OEMolBase &mol)

Determine a valid Kekulé form for a molecule. On input, the integer bond types of each bond should be set to 1 for single, 2 for double, 3 for triple, 4 for quadruple and 5 for an aromatic (or resonant bond). On output, the bond order property of each bond is set to the integer bond types, except for bonds marked type 5, which are assigned as either single or double as required. The formal charges and implicit hydrogen counts of each atom must be correctly specified prior to calling this function.