OEQMol

class OEQMol

The OEQMol is a specific implementation of query molecules.

The following methods are publicly inherited from OEMolBase:

operator= GetDimension NumBonds
operator bool GetEnergy NumGroups
Clear GetGroup OrderAtoms
ClearCoords GetGroups OrderBonds
Compress GetMaxAtomIdx ResetPerceived
Count GetMaxBondIdx SetCoords
CreateCopy GetTitle SetDimension
DeleteAtom HasPerceived SetEnergy
DeleteBond IsDataType SetPerceived
DeleteGroup IsDeleted SetRxn
GetAtom IsRxn SetTitle
GetAtoms NewAtom Sweep
GetBond NewBond UnCompress
GetBonds NewGroup  
GetCoords NumAtoms  

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

Constructors

All query molecule constructors provide the ability to specify the implementation type through the ‘type’ argument. The default implementation type (OEQMolType::OEDefault) is provided as a default argument when not explicitly specified. If additional query molecule implementations exist they will be listed in the OEQMolType namespace.

Note

Copy constructors which take a non-query molecule type as an argument do not, by default, build atom and bond expressions used in graph matching. The OEQMolBase::BuildExpressions method should be called to build query expressions after copy constructing a molecule using something other than a query molecule.

OEQMol(unsigned int type=OEQMolType::OEDefault)

Default constructor.

OEQMol(const OEQMol &)

Copy constructor.

OEQMol(const OEQMolBase &)
OEQMol(const OEQMolBase *)
OEQMol(const OEQMol &, unsigned int type)

Construct a query molecule from a query molecule (OEQMol). Atom and bond expressions will be copied from the source molecule.

OEQMol(const OEQMolBase &, unsigned int type)

Construct a query molecule from a query base molecule (OEQMolBase). Atom and bond expressions will be copied from the source molecule.

OEQMol(const OEMol &, unsigned int type=OEQMolType::OEDefault)

Construct a query molecule from a multi-conformer molecule (OEMol).

OEQMol(const OEMolBase &, unsigned int type=OEQMolType::OEDefault)

Construct a query molecule from a base molecule (OEMolBase).

OEQMol(const OEGraphMol &, unsigned int type=OEQMolType::OEDefault)

Construct a query molecule from a graph molecule (OEGraphMol).

OEQMol(const OEMCMolBase &, unsigned int type=OEQMolType::OEDefault)

Construct a query molecule from a multi-conformer base molecule (OEMCMolBase).

operator=

OEQMol &operator=(const OEMol &)
OEQMol &operator=(const OEQMol &)
OEQMol &operator=(const OEMolBase &)
OEQMol &operator=(const OEQMolBase &)
OEQMol &operator=(const OEGraphMol &)
OEQMol &operator=(const OEMCMolBase &)

operator OEMolBase &

operator const OEMolBase &() const
operator OEMolBase &()

Returns the query molecule as an OEMolBase reference.

operator OEQMolBase &

operator const OEQMolBase &() const
operator OEQMolBase &()

Returns the query molecule as an OEQMolBase reference.

BuildExpressions

bool BuildExpressions(const OEMatchPair<OEExprBase> &mp)
bool BuildExpressions(unsigned int atomopts, unsigned int bondopts)

GetQAtoms

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

GetQBonds

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

QMol

const OEQMolBase &QMol() const
      OEQMolBase &QMol()

Returns a query molecule (OEQMol) as an OEQMolBase reference. When passing an OEQMol object to a function which is overloaded to take either an OEMolBase or OEQMolBase object it is necessary to explicitly specify which overloaded method is desired. This method is equivalent to the cast operator OEQMol::operator OEQMolBase &.

SCMol

const OEMolBase &SCMol() const
      OEMolBase &SCMol() const

Returns a query molecule (OEQMol) as an OEMolBase reference. When passing an OEQMol to a function which is overloaded to take either an OEMolBase or OEQMolBase object it is necessary to explicitly specify which overloaded method is desired. This method is equivalent to the cast operator OEQMol::operator OEMolBase &.