Atom Properties

The OEAtomBase class is the workhorse of the OEChem library, representing the atoms of a molecule. This section details some of its important and often used properties and methods.

Read/Write Atom Properties

Property Name	Type	Get Method	Set Method	See Also
Atomic Number	unsigned int	GetAtomicNum	SetAtomicNumber
Formal Charge	int	GetFormalCharge	SetFormalCharge	Formal Charges
Implicit Hyd. Count	unsigned int	GetImplicitHCount	SetImplicitHCount
Isotopic Mass	unsigned int	GetIsotope	SetIsotope
Partial Charge	double	GetPartialCharge	SetPartialCharge	Partial Charges
Atomic Hybridization	unsigned int	GetHyb	SetHyb
Integer Atom Type	int	GetIntType	SetIntType
Atom Name	string	GetName	SetName
Atom Type Name	string	GetType	SetType
Atom Radius	double	GetRadius	SetRadius
Reaction Role	unsigned int	GetRxnRole	SetRxnRole	Reactions
Reaction Map Index	unsigned int	GetMapIdx	SetMapIdx	Reactions
Ring Membership	bool	IsInRing	SetIsInRing	Ring Perception
Aromaticity	bool	IsAromatic	SetAromatic	Aromaticity
Atom Chirality	bool	IsChiral	SetChiral	Stereochemistry
Atom Stereo	unsigned int	GetStereo	SetStereo	Stereochemistry

Read Only Atom Properties

Property Name	Type	Get Method	See Also
Atom Degree	unsigned int	GetDegree
Explicit Atom Degree	unsigned int	GetExplicitDegree
Explicit Hydrogen Count	unsigned int	GetExplicitHCount
Explicit Valence	unsigned int	GetExplicitValence	Valence Models
Atom Heavy Degree	unsigned int	GetHvyDegree
Atom Heavy Valence	unsigned int	GetHvyValence	Valence Models
Atom Parent	OEMolBase	GetParent
Total Hydrogen Count	unsigned int	GetTotalHCount
Atom Valence	unsigned int	GetValence	Valence Models
Atom Index	unsigned int	GetIdx	Atom, Bond, and Conformer Indices
Atom Has Stereo	bool	HasStereoSpecified	Stereochemistry Perception
Atom Connection	bool	IsConnected