CDPL::Chem::ConjugatedRingBondPatternSwitching Class Reference

Chem::TautomerizationRule implementation that enumerates tautomers obtained by switching the single/double bond pattern of conjugated rings (e.g. the two Kekulé forms of benzene). More...

#include <ConjugatedRingBondPatternSwitching.hpp>

Inheritance diagram for CDPL::Chem::ConjugatedRingBondPatternSwitching:

Public Types
typedef std::shared_ptr< ConjugatedRingBondPatternSwitching >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated ConjugatedRingBondPatternSwitching instances. More...
Public Types inherited from CDPL::Chem::TautomerizationRule
typedef std::shared_ptr< TautomerizationRule >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated TautomerizationRule instances. More...

Public Member Functions
bool	setup (MolecularGraph &parent_molgraph)
	Sets the parent molecular graph and identifies its conjugated rings for tautomer enumeration. More...
unsigned int	getID () const
	Returns the rule's identifier (Chem::TautomerizationType::CONJ_RING_BOND_SWITCH). More...
bool	generate (Molecule &tautomer)
	Generates the next bond-pattern-switched tautomer. More...
TautomerizationRule::SharedPointer	clone () const
	Returns a deep copy of this rule instance. More...
Public Member Functions inherited from CDPL::Chem::TautomerizationRule
virtual	~TautomerizationRule ()
	Virtual destructor. More...

Detailed Description

Chem::TautomerizationRule implementation that enumerates tautomers obtained by switching the single/double bond pattern of conjugated rings (e.g. the two Kekulé forms of benzene).

Since

1.3

Member Typedef Documentation

SharedPointer

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

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

Member Function Documentation

setup()

bool CDPL::Chem::ConjugatedRingBondPatternSwitching::setup ( MolecularGraph &  parent_molgraph )

virtual

Sets the parent molecular graph and identifies its conjugated rings for tautomer enumeration.

Parameters

parent_molgraph

The molecular graph to be tautomerized.

Returns

true if at least one conjugated ring was found, and false otherwise.

Implements CDPL::Chem::TautomerizationRule.

getID()

unsigned int CDPL::Chem::ConjugatedRingBondPatternSwitching::getID ( ) const

virtual

Returns the rule's identifier (Chem::TautomerizationType::CONJ_RING_BOND_SWITCH).

Returns

The rule identifier.

Implements CDPL::Chem::TautomerizationRule.

generate()

bool CDPL::Chem::ConjugatedRingBondPatternSwitching::generate ( Molecule &  tautomer )

virtual

Generates the next bond-pattern-switched tautomer.

Parameters

tautomer

The tautomer output molecule object.

Returns

true if a tautomer was generated, and false if no more tautomers are available.

Implements CDPL::Chem::TautomerizationRule.

clone()

TautomerizationRule::SharedPointer CDPL::Chem::ConjugatedRingBondPatternSwitching::clone ( ) const

virtual

Returns a deep copy of this rule instance.

Returns

A shared pointer to the cloned rule.

Implements CDPL::Chem::TautomerizationRule.

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The documentation for this class was generated from the following file:

• ConjugatedRingBondPatternSwitching.hpp