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