Substructure search pattern-based implementation of the Chem::TautomerizationRule interface. More...

#include <PatternBasedTautomerizationRule.hpp>

Inheritance diagram for CDPL::Chem::PatternBasedTautomerizationRule:

Classes
struct	BondOrderChange
	Encodes a single bond order change between two pattern atoms applied when the parent transformation pattern matches. More...

Public Types
typedef std::shared_ptr< PatternBasedTautomerizationRule >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `PatternBasedTautomerizationRule` 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
	PatternBasedTautomerizationRule (unsigned int rule_id)
	Constructs the `PatternBasedTautomerizationRule` instance with the given rule identifier. More...

	PatternBasedTautomerizationRule (const PatternBasedTautomerizationRule &rule)
	Constructs a `PatternBasedTautomerizationRule` instance that is copy of rule. More...

PatternBasedTautomerizationRule &	operator= (const PatternBasedTautomerizationRule &rule)
	Replaces the state of this rule by a copy of the state of rule. More...

template<typename Iter >
void	addTransformationPattern (const MolecularGraph::SharedPointer &molgraph, Iter bond_chgs_beg, Iter bond_chgs_end)
	Registers a new transformation pattern. More...

void	addExcludePattern (const MolecularGraph::SharedPointer &molgraph)
	Registers a rule exclude pattern. More...

void	addExcludePatterns (const PatternBasedTautomerizationRule &rule)
	Appends all registered search patterns of rule to the exclude pattern list of this rule. More...

void	clearExcludePatterns ()
	Removes all registered exclude patterns. More...

bool	setup (MolecularGraph &parent_molgraph)
	Performs rule-specific setup work for the given molecular graph that shall be tautomerized. More...

unsigned int	getID () const
	Returns the rule identifier. More...

bool	generate (Molecule &tautomer)
	Generates the next tautomer of the parent molecular graph and stores it in molecule. 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

Substructure search pattern-based implementation of the Chem::TautomerizationRule interface.

The rule is configured with a set of transformation patterns describing the source substructure together with per-atom pair bond order changes that apply when the pattern matches plus optional exclude patterns (substructures that, when present, suppress the application of the rule). The setup() / generate() pair from the base class then enumerates the tautomers reachable from the parent molecular graph by applying the configured transformations.

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ PatternBasedTautomerizationRule() [1/2]

CDPL::Chem::PatternBasedTautomerizationRule::PatternBasedTautomerizationRule ( unsigned int rule_id )

Constructs the PatternBasedTautomerizationRule instance with the given rule identifier.

Parameters

rule_id The rule identifier (returned by getID()).

◆ PatternBasedTautomerizationRule() [2/2]

CDPL::Chem::PatternBasedTautomerizationRule::PatternBasedTautomerizationRule ( const PatternBasedTautomerizationRule & rule )

Constructs a PatternBasedTautomerizationRule instance that is copy of rule.

Parameters

rule	The other rule to copy.

Member Function Documentation

◆ operator=()

PatternBasedTautomerizationRule& CDPL::Chem::PatternBasedTautomerizationRule::operator= ( const PatternBasedTautomerizationRule & rule )

Replaces the state of this rule by a copy of the state of rule.

Parameters

rule	The other rule to copy.

Returns: A reference to itself.

◆ addTransformationPattern()

template<typename Iter >

void CDPL::Chem::PatternBasedTautomerizationRule::addTransformationPattern	(	const MolecularGraph::SharedPointer &	molgraph,
		Iter	bond_chgs_beg,
		Iter	bond_chgs_end
	)

inline

Registers a new transformation pattern.

Bond order changes are read from the iterator range [bond_chgs_beg, bond_chgs_end). Each element must be a value of type BondOrderChange that specifies the bond to change via the mapping IDs of the match pattern atoms.

Template Parameters

Iter	Input iterator type yielding BondOrderChange values.

Parameters

molgraph	The match pattern specifying the substructure to transform.
bond_chgs_beg	Iterator pointing to the first bond order change.
bond_chgs_end	Iterator pointing one past the last bond order change.

◆ addExcludePattern()

void CDPL::Chem::PatternBasedTautomerizationRule::addExcludePattern ( const MolecularGraph::SharedPointer & molgraph )

Registers a rule exclude pattern.

Any matching substructures present in the parent molecular graph will be excluded from structure transformations.

Parameters

molgraph The exclude match pattern.

◆ addExcludePatterns()

void CDPL::Chem::PatternBasedTautomerizationRule::addExcludePatterns ( const PatternBasedTautomerizationRule & rule )

Appends all registered search patterns of rule to the exclude pattern list of this rule.

Parameters

rule	The source rule whose search patterns shall be added.

◆ clearExcludePatterns()

void CDPL::Chem::PatternBasedTautomerizationRule::clearExcludePatterns ( )

Removes all registered exclude patterns.

◆ setup()

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

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.

Implements CDPL::Chem::TautomerizationRule.

◆ getID()

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

virtual

Returns the rule identifier.

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

Implements CDPL::Chem::TautomerizationRule.

◆ generate()

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

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()

Implements CDPL::Chem::TautomerizationRule.

◆ clone()

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

virtual

Returns a deep copy of this rule instance.

Returns: A shared pointer to the cloned rule.

Implements CDPL::Chem::TautomerizationRule.

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

PatternBasedTautomerizationRule.hpp

Classes

Public Types

Public Member Functions

Detailed Description

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ PatternBasedTautomerizationRule() [1/2]

◆ PatternBasedTautomerizationRule() [2/2]

Member Function Documentation

◆ operator=()

◆ addTransformationPattern()

◆ addExcludePattern()

◆ addExcludePatterns()

◆ clearExcludePatterns()

◆ setup()

◆ getID()

◆ generate()

◆ clone()