OEAssignRadiiΒΆ

bool OEAssignRadii(OEChem::OEMolBase &mol,
                   unsigned molRadiiType=OERadiiType::Default,
                   unsigned ionRadiiType=OERadiiType::Default)

Assigns radii to all atoms in the given OEMolBase using calls to specific radii functions based on the values of molRadiiType and ionRadiiType, drawn from the OERadiiType namespace. Ions in a molecular complex can be assigned radii distinct from other species by specifying a value for ionRadiiType (for example OERadiiType_HonigIonicCavity_Robust).

The assigned radii of an OEAtomBase can be accessed by OEAtomBase.GetRadius method.