7.1 Stored Properties of Atoms

The OEAtomBase class is the work horse of the OEChem library, representing the atoms of a molecule. The following table shows the properties stored in each OEAtomBase along with the member methods to Set and Get that property.

	Type	Get Method	Set Method
Atomic Number	int	GetAtomicNum	SetAtomicNum
Formal Charge	int	GetFormalCharge	SetFormalCharge
Implicit Hydrogen Count	int	GetImplicitHCount	SetImplicitHCount
Isotopic Mass	int	GetIsotope	SetIsotope
Partial Charge	float	GetPartialCharge	SetPartialCharge
Atomic Hybridization	int GetHyb	SetHyb
Integer Atom Type	int	GetIntType	SetIntType
Atom Name	string	GetName	SetName
Atom Type Name	string	GetType	SetType
Reaction Role	int	GetRxnRole	SetRxnRole
Reaction Map Index	int	GetMapIdx	SetMapIdx
Ring Membership	0 or 1	IsInRing	SetInRing
Symmetry Class	int	GetSymmetryClass	SetSymmetryClass
Aromaticity	0 or 1	IsAromatic	SetAromatic

Subsections