OEAssignZap7Radii¶

void OEAssignZap7Radii(OEMolBase &mol, unsigned int version=OEZap7Version::Default)

Assigns atomic radii from the ZAP7 set ([Nicholls-2010]) to all atoms of the passed molecule mol. ZAP7 set has been optimized to be used together with high quality atomic partial charges obtained with DFT calculations using large basis set, for example aug-cc-pVTZ, and a surface-area coefficient of 5.7 cal per square Å. The assigned radii of an OEAtomBase can be accessed by the OEAtomBase.GetRadius method.