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:

The following methods are publicly inherited from OEQBase:

GetExpr

SetExpr

The following methods are publicly inherited from OEBase:

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

`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`

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