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

DefaultTautomerGenerator. More...

#include <DefaultTautomerGenerator.hpp>

+ Inheritance diagram for CDPL::Chem::DefaultTautomerGenerator:

Public Member Functions

 DefaultTautomerGenerator ()
 Constructs the DefaultTautomerGenerator instance. More...
 
- Public Member Functions inherited from CDPL::Chem::TautomerGenerator
 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...
 

Additional Inherited Members

- Public Types inherited from CDPL::Chem::TautomerGenerator
enum  Mode {
  TOPOLOGICALLY_UNIQUE,
  GEOMETRICALLY_UNIQUE,
  EXHAUSTIVE
}
 
typedef std::shared_ptr< TautomerGeneratorSharedPointer
 
typedef std::function< bool(MolecularGraph &)> CallbackFunction
 
typedef std::function< void(MolecularGraph &)> CustomSetupFunction
 

Detailed Description

DefaultTautomerGenerator.

Constructor & Destructor Documentation

◆ DefaultTautomerGenerator()

CDPL::Chem::DefaultTautomerGenerator::DefaultTautomerGenerator ( )

Constructs the DefaultTautomerGenerator instance.


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