OEQMol¶
class OEQMol
The OEQMol is a specific implementation of query molecules.
The following methods are publicly inherited from OEMolBase:
The following methods are publicly inherited from OEBase:
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 &.