CDPL::Chem::TautomerizationRule Class Reference

Abstract base class for tautomerization rule implementations employed by the Chem::TautomerGenerator class. More...

#include <TautomerizationRule.hpp>

Inheritance diagram for CDPL::Chem::TautomerizationRule:

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

Public Member Functions
virtual	~TautomerizationRule ()
	Virtual destructor. More...
virtual bool	setup (MolecularGraph &parent_molgraph)=0
	Performs rule-specific setup work for the given molecular graph that shall be tautomerized. More...
virtual unsigned int	getID () const =0
	Returns the rule identifier. More...
virtual bool	generate (Molecule &tautomer)=0
	Generates the next tautomer of the parent molecular graph and stores it in molecule. More...
virtual SharedPointer	clone () const =0
	Returns a deep copy of this rule instance. More...

Detailed Description

Abstract base class for tautomerization rule implementations employed by the Chem::TautomerGenerator class.

Member Typedef Documentation

SharedPointer

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

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

Constructor & Destructor Documentation

~TautomerizationRule()

virtual CDPL::Chem::TautomerizationRule::~TautomerizationRule ( )

inlinevirtual

Virtual destructor.

Member Function Documentation

setup()

virtual bool CDPL::Chem::TautomerizationRule::setup ( MolecularGraph &  parent_molgraph )

pure virtual

Performs rule-specific setup work for the given molecular graph that shall be tautomerized.

Parameters

parent_molgraph

The molecular graph to tautomerize.

Returns

true if the rule can be applied to parent_molgraph and has been initialized, and false otherwise.

Implemented in CDPL::Chem::PatternBasedTautomerizationRule, and CDPL::Chem::ConjugatedRingBondPatternSwitching.

getID()

virtual unsigned int CDPL::Chem::TautomerizationRule::getID ( ) const

pure virtual

Returns the rule identifier.

Returns

The rule identifier (see namespace Chem::TautomerizationType for IDs of built-in rules).

Implemented in CDPL::Chem::PatternBasedTautomerizationRule, and CDPL::Chem::ConjugatedRingBondPatternSwitching.

generate()

virtual bool CDPL::Chem::TautomerizationRule::generate ( Molecule &  tautomer )

pure virtual

Generates the next tautomer of the parent molecular graph and stores it in molecule.

Parameters

tautomer

The tautomer output molecule.

Returns

true if a tautomer was generated, false if no more tautomers could be generated.

See also

setup()

Implemented in CDPL::Chem::PatternBasedTautomerizationRule, and CDPL::Chem::ConjugatedRingBondPatternSwitching.

clone()

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

pure virtual

Returns a deep copy of this rule instance.

Returns

A shared pointer to the cloned rule.

Implemented in CDPL::Chem::PatternBasedTautomerizationRule, and CDPL::Chem::ConjugatedRingBondPatternSwitching.

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

• TautomerizationRule.hpp