A data structure for the common storage of related atom to atom and bond to bond mappings. More...

#include <AtomBondMapping.hpp>

Public Types
typedef std::shared_ptr< AtomBondMapping >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `AtomBondMapping` instances. More...

Public Member Functions
const AtomMapping &	getAtomMapping () const
	Returns a `const` reference to the Chem::AtomMapping data member storing the atom to atom mappings. More...

const BondMapping &	getBondMapping () const
	Returns a `const` reference to the Chem::BondMapping data member storing the bond to bond mappings. More...

AtomMapping &	getAtomMapping ()
	Returns a non-`const` reference to the Chem::AtomMapping data member storing the atom to atom mappings. More...

BondMapping &	getBondMapping ()
	Returns a non-`const` reference to the Chem::BondMapping data member storing the bond to bond mappings. More...

void	clear ()
	Removes all atom to atom and bond to bond mappings. More...

bool	operator== (const AtomBondMapping &mapping) const
	Equality comparison operator. More...

bool	operator!= (const AtomBondMapping &mapping) const
	Inequality comparison operator. More...

Detailed Description

A data structure for the common storage of related atom to atom and bond to bond mappings.

AtomBondMapping is used to represent arbitrary mappings between the atoms and bonds of two (or more) molecular graphs (e.g. results of a substructure search). The atom and bond mappings are stored in respective data members of type Chem::AtomMapping and Chem::BondMapping. They can be accessed by the provided getAtomMapping() and getBondMapping() family of overloaded methods.

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<AtomBondMapping> CDPL::Chem::AtomBondMapping::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated AtomBondMapping instances.

Member Function Documentation

◆ getAtomMapping() [1/2]

const AtomMapping& CDPL::Chem::AtomBondMapping::getAtomMapping ( ) const

Returns a const reference to the Chem::AtomMapping data member storing the atom to atom mappings.

Returns: A const reference to the Chem::AtomMapping data member.

◆ getBondMapping() [1/2]

const BondMapping& CDPL::Chem::AtomBondMapping::getBondMapping ( ) const

Returns a const reference to the Chem::BondMapping data member storing the bond to bond mappings.

Returns: A const reference to the Chem::BondMapping data member.

◆ getAtomMapping() [2/2]

AtomMapping& CDPL::Chem::AtomBondMapping::getAtomMapping ( )

Returns a non-const reference to the Chem::AtomMapping data member storing the atom to atom mappings.

Returns: A non-const reference to the Chem::AtomMapping data member.

◆ getBondMapping() [2/2]

BondMapping& CDPL::Chem::AtomBondMapping::getBondMapping ( )

Returns a non-const reference to the Chem::BondMapping data member storing the bond to bond mappings.

Returns: A non-const reference to the Chem::BondMapping data member.

◆ clear()

void CDPL::Chem::AtomBondMapping::clear ( )

Removes all atom to atom and bond to bond mappings.

◆ operator==()

bool CDPL::Chem::AtomBondMapping::operator== ( const AtomBondMapping & mapping ) const

Equality comparison operator.

Parameters

mapping The other AtomBondMapping instance to be compared with.

Returns: true if the atom to atom and bond to bond mappings compare equal, and false otherwise.

◆ operator!=()

bool CDPL::Chem::AtomBondMapping::operator!= ( const AtomBondMapping & mapping ) const

Inequality comparison operator.

The result is equivalent to !(*this == mapping).