Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Chem::TautomerGenerator Class Reference

TautomerGenerator. More...

#include <TautomerGenerator.hpp>

+ Inheritance diagram for CDPL::Chem::TautomerGenerator:

Public Types

enum  Mode {
  TOPOLOGICALLY_UNIQUE,
  GEOMETRICALLY_UNIQUE,
  EXHAUSTIVE
}
 
typedef std::shared_ptr< TautomerGeneratorSharedPointer
 
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 ()
 
TautomerGeneratoroperator= (const TautomerGenerator &gen)
 
void addTautomerizationRule (const TautomerizationRule::SharedPointer &rule)
 
const TautomerizationRule::SharedPointergetTautomerizationRule (std::size_t idx) const
 
void removeTautomerizationRule (std::size_t idx)
 
std::size_t getNumTautomerizationRules () const
 
void setCallbackFunction (const CallbackFunction &func)
 
const CallbackFunctiongetCallbackFunction () 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

◆ CallbackFunction

◆ CustomSetupFunction

Member Enumeration Documentation

◆ 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
molgraphThe molecular graph for which to generate the tautomers.

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