OEAssignZap9Radii¶

void OEAssignZap9Radii(OEMolBase &mol, unsigned int version=OEZap9Version::Default)

Assigns radii to all atoms in the given OEMolBase using atomic radii defined initially in [Nicholls-2008]. These radii include minor atom-typing for oxygen and nitrogen and are not a simple atomic number mapping. In the later paper [Nicholls-2010] the same modification of radii for some types of doubly bonded oxygen to P,S, and N has been introduced, and is now made a default set of Zap9 radii. These radii are suitable for use in calculating transfer energies when used with a surface-area coefficient of 6.3cal per square Å. The assigned radii of an OEAtomBase can be accessed by the OEAtomBase::GetRadius method.