OEQAtomBase

class OEQAtomBase : public OEAtomBase , public OEQBase

The OEQAtomBase class is the abstract interface for representing atoms and atom expressions within OpenEye’s Toolkits. For a description of query expressions and their utility in graph matching refer to the OEExprOpts Namespace section. An OEQAtomBase object is created by calling the OEMolBase.NewAtom method on the parent molecule.

The following methods are publicly inherited from OEAtomBase:

operator=	GetRadius	IsSulfur
AddBond	GetRxnRole	OrderBonds
Clear	GetStereo	RemoveBond
GetAtomicNum	GetSymmetryClass	SetAromatic
GetAtoms	GetTotalHCount	SetAtomicNum
GetType
GetBond	GetValence	SetChiral
GetBonds	SetFormalCharge
GetDegree	HasStereoSpecified	SetHyb
GetExplicitDegree	IsAromatic
GetExplicitHCount	IsCarbon	SetImplicitHCount
GetExplicitValence	IsChiral	SetInRing
GetFormalCharge	IsConnected	SetIntType
GetHvyDegree	IsDataType	SetIsotope
GetHvyValence	IsDeleted	SetMapIdx
GetHyb	IsHalogen	SetName
GetIdx	IsHydrogen	SetPartialCharge
GetImplicitHCount	IsInRing	SetRadius
GetIntType	IsMetal	SetRxnRole
GetIsotope	IsNitrogen	SetStereo
GetMapIdx	IsOxygen	SetSymmetryClass
GetName	IsPhosphorus	SetType
GetParent	IsPolar	Sweep
GetPartialCharge	IsPolarHydrogen

The following methods are publicly inherited from OEQBase:

GetExpr

SetExpr

The following methods are publicly inherited from OEBase:

operator=	GetData	IsDataType
operator+=	GetDataIter	SetBaseData
AddBaseData	GetDataType	SetBoolData
AddData	GetDoubleData	SetData
Clear	GetFloatData	SetDoubleData
CreateCopy	GetIntData	SetFloatData
DeleteData	GetStringData	SetIntData
GetBoolData	HasData	SetStringData

GetParentAtom

OEAtomBase *GetParentAtom() const =0

GetQAtoms

OESystem::OEIterBase<OEQAtomBase> *GetQAtoms() const =0

Returns an iterator over the neighboring query atoms of this atom. The returned iterator traverses only the explicit atoms that are bonded to the OEQAtomBase. The number of neighbors in the iterator is identical to OEAtomBase.GetExplicitDegree.

OESystem::OEIterBase<OEQAtomBase> *
  GetQAtoms(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &) const =0

Returns an iterator over the neighboring query atoms of the OEQAtomBase that match the predicate (OEUnaryPredicate)

GetQBonds

OESystem::OEIterBase<OEQBondBase> *GetQBonds() const =0

Returns an iterator over the query bonds connected to the atom. The returned iterator traverses only the explicit bonds that are attached to the OEQAtomBase. The number of bonds in the iterator is identical to OEAtomBase.GetExplicitDegree.

OESystem::OEIterBase<OEQBondBase> *
  GetQBonds(const OESystem::OEUnaryPredicate<OEChem::OEBondBase> &) const =0

Returns an iterator over the query bonds of the OEQAtomBase that match the predicate (OEUnaryPredicate)

IsDataType

bool IsDataType(const void *) const