OEAssignRadii

OEAssignRadii(mol: Union[OEGraphMol,OEMol,OEQMol], molRadiiType: int,
              ionRadiiType: int) -> bool

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.