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(type: int = OEQMolType.OEDefault) -> OEQMol
Default constructor.
OEQMol(m: OEQMol) -> OEQMol
Copy constructor.
OEQMol(qmol: OEQMol, type: int = OEQMolType.OEDefault) -> OEQMol
Construct a query molecule from a query molecule (OEQMol). Atom and bond expressions will be copied from the source molecule.
OEQMol(qmol: OEQMol, type: int = OEQMolType.OEDefault) -> OEQMol
Construct a query molecule from a query base molecule (OEQMolBase). Atom and bond expressions will be copied from the source molecule.
OEQMol(m: OEMol, t: int = OEQMolType.OEDefault) -> OEQMol
Construct a query molecule from a multi-conformer molecule (OEMol).
Construct a query molecule from a base molecule (OEMolBase).
OEQMol(qmol: OEGraphMol, type: int = OEQMolType.OEDefault) -> OEQMol
Construct a query molecule from a graph molecule (OEGraphMol).
OEQMol(m: OEMol, t: int = OEQMolType.OEDefault) -> OEQMol
Construct a query molecule from a multi-conformer base molecule
(OEMCMolBase).
BuildExpressions
BuildExpressions(mp: OEMatchPair[OEExprBase]) -> bool
BuildExpressions(atomopts: int, bondopts: int) -> bool
GetQAtoms
GetQAtoms() -> OEQAtomIter
GetQAtoms(pred: OEUnaryAtomPred) -> OEQAtomIter
GetQBonds
GetQBonds() -> OEQBondIter
GetQBonds(pred: OEUnaryBondPred) -> OEQBondIter
QMol
QMol() -> OEQMol
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
SCMol() -> OEGraphMol
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 &.