#include <TautomerGenerator.hpp>

Inheritance diagram for CDPL::Chem::TautomerGenerator:

Public Types
enum	Mode { TOPOLOGICALLY_UNIQUE, GEOMETRICALLY_UNIQUE, EXHAUSTIVE }

typedef std::shared_ptr< TautomerGenerator >	SharedPointer

typedef std::function< bool(MolecularGraph &)>	CallbackFunction

typedef std::function< void(MolecularGraph &)>	CustomSetupFunction

Public Member Functions
	TautomerGenerator ()
	Constructs the `TautomerGenerator` instance. More...

	TautomerGenerator (const TautomerGenerator &gen)

virtual	~TautomerGenerator ()

TautomerGenerator &	operator= (const TautomerGenerator &gen)

void	addTautomerizationRule (const TautomerizationRule::SharedPointer &rule)

const TautomerizationRule::SharedPointer &	getTautomerizationRule (std::size_t idx) const

void	removeTautomerizationRule (std::size_t idx)

std::size_t	getNumTautomerizationRules () const

void	setCallbackFunction (const CallbackFunction &func)

const CallbackFunction &	getCallbackFunction () const

void	setMode (Mode mode)

Mode	getMode () const

void	regardStereochemistry (bool regard)

bool	stereochemistryRegarded () const

void	regardIsotopes (bool regard)

bool	isotopesRegarded () const

void	removeResonanceDuplicates (bool remove)

bool	resonanceDuplicatesRemoved () const

void	setCustomSetupFunction (const CustomSetupFunction &func)

void	generate (const MolecularGraph &molgraph)
	Generates all unique tautomers of the molecular graph molgraph. More...

Detailed Description

TautomerGenerator.

Member Typedef Documentation

◆ SharedPointer

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

◆ CallbackFunction

typedef std::function<bool(MolecularGraph&)> CDPL::Chem::TautomerGenerator::CallbackFunction

◆ CustomSetupFunction

typedef std::function<void(MolecularGraph&)> CDPL::Chem::TautomerGenerator::CustomSetupFunction

Member Enumeration Documentation

◆ Mode

enum CDPL::Chem::TautomerGenerator::Mode

Enumerator
TOPOLOGICALLY_UNIQUE
GEOMETRICALLY_UNIQUE
EXHAUSTIVE

Constructor & Destructor Documentation

◆ TautomerGenerator() [1/2]

CDPL::Chem::TautomerGenerator::TautomerGenerator ( )

Constructs the TautomerGenerator instance.

◆ TautomerGenerator() [2/2]

CDPL::Chem::TautomerGenerator::TautomerGenerator ( const TautomerGenerator & gen )

◆ ~TautomerGenerator()

virtual CDPL::Chem::TautomerGenerator::~TautomerGenerator ( )

inlinevirtual

Member Function Documentation

◆ operator=()

TautomerGenerator& CDPL::Chem::TautomerGenerator::operator= ( const TautomerGenerator & gen )

◆ addTautomerizationRule()

void CDPL::Chem::TautomerGenerator::addTautomerizationRule ( const TautomerizationRule::SharedPointer & rule )

◆ getTautomerizationRule()

const TautomerizationRule::SharedPointer& CDPL::Chem::TautomerGenerator::getTautomerizationRule ( std::size_t idx ) const

◆ removeTautomerizationRule()

void CDPL::Chem::TautomerGenerator::removeTautomerizationRule ( std::size_t idx )

◆ getNumTautomerizationRules()

std::size_t CDPL::Chem::TautomerGenerator::getNumTautomerizationRules ( ) const

◆ setCallbackFunction()

void CDPL::Chem::TautomerGenerator::setCallbackFunction ( const CallbackFunction & func )

◆ getCallbackFunction()

const CallbackFunction& CDPL::Chem::TautomerGenerator::getCallbackFunction ( ) const

◆ setMode()

void CDPL::Chem::TautomerGenerator::setMode ( Mode mode )

◆ getMode()

Mode CDPL::Chem::TautomerGenerator::getMode ( ) const

◆ regardStereochemistry()

void CDPL::Chem::TautomerGenerator::regardStereochemistry ( bool regard )

◆ stereochemistryRegarded()

bool CDPL::Chem::TautomerGenerator::stereochemistryRegarded ( ) const

◆ regardIsotopes()

void CDPL::Chem::TautomerGenerator::regardIsotopes ( bool regard )

◆ isotopesRegarded()

bool CDPL::Chem::TautomerGenerator::isotopesRegarded ( ) const

◆ removeResonanceDuplicates()

void CDPL::Chem::TautomerGenerator::removeResonanceDuplicates ( bool remove )

Since: 1.1

◆ resonanceDuplicatesRemoved()

bool CDPL::Chem::TautomerGenerator::resonanceDuplicatesRemoved ( ) const

Since: 1.1

◆ setCustomSetupFunction()

void CDPL::Chem::TautomerGenerator::setCustomSetupFunction ( const CustomSetupFunction & func )

◆ generate()

void CDPL::Chem::TautomerGenerator::generate ( const MolecularGraph & molgraph )

Generates all unique tautomers of the molecular graph molgraph.

Parameters

molgraph The molecular graph for which to generate the tautomers.

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

TautomerGenerator.hpp

Public Types

Public Member Functions