Subsections

8.37 OEQMol

class OEQMol

OEMol is a specific implementation of query molecules. The OEQMol class has the following specific methods, plus it implements the entire OEQMolBase (Section 8.30) API.

8.37.1 Constructors

All query molecule constructors provide the ability to specify the implementation type through the unsigned integer ''type'' argument. The default implementation type is provided as a default argument when not explicitly specified. If additional query molecule implementations exist they will be listed in the OEQMolType namespace. 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 (Section 8.38.3) method should be called to build query expressions after copy constructing a molecule using something other than a query molecule.

explicit OEQMol(unsigned int type = OEQMolType::OEDefault)

Default constructor.

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

Copy construct a query molecule. Atom and bond expressions will be copied from the source molecule.

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

Construct a query molecule from a base molecule.

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

Construct a query molecule from a multi-conformer molecule.

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

Construct a query molecule from a base molecule.

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

Copy construct a query molecule. Atom and bond expressions will be copied from the source molecule.

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

Construct a query molecule from a multi-conformer molecule.

8.37.2 operator +=

OEQMol &operator+=(OEQMol &lhs, const OEQMol &rhs)
OEQMol &operator+=(OEQMol &lhs, const OEQMolBase &rhs)

These methods concatenate a query molecule given on the right hand side of the operator onto the end of the query molecule on the left hand side of the operator.

8.37.3 operator OEMolBase

operator OEMolBase& () const

This method returns the query molecule as an OEMolBase reference.

8.37.4 operator OEQMolBase

operator OEQMolBase& () const

This method returns a query molecule instance as an OEQMolBase reference.

8.37.5 SCMol

OEMolBase& SCMol() const

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

8.37.6 QMol

OEQMolBase& QMol() const

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

				OEChem - API Manual

				OEChem - API Manual