OEQAtomBase

class OEQAtomBase : public OEAtomBase , public OEQBase

This class represents OEQAtomBase.

The OEQAtomBase class is the abstract interface for representing atoms and atom expressions within OEChem. 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