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

PatternBasedTautomerizationRule. More...

#include <PatternBasedTautomerizationRule.hpp>

+ Inheritance diagram for CDPL::Chem::PatternBasedTautomerizationRule:

Classes

struct  BondOrderChange
 

Public Types

typedef std::shared_ptr< PatternBasedTautomerizationRuleSharedPointer
 
- Public Types inherited from CDPL::Chem::TautomerizationRule
typedef std::shared_ptr< TautomerizationRuleSharedPointer
 

Public Member Functions

 PatternBasedTautomerizationRule (unsigned int rule_id)
 
 PatternBasedTautomerizationRule (const PatternBasedTautomerizationRule &rule)
 
PatternBasedTautomerizationRuleoperator= (const PatternBasedTautomerizationRule &rule)
 
template<typename Iter >
void addTransformationPattern (const MolecularGraph::SharedPointer &pattern, Iter bond_chgs_beg, Iter bond_chgs_end)
 
void addExcludePattern (const MolecularGraph::SharedPointer &pattern)
 
void addExcludePatterns (const PatternBasedTautomerizationRule &rule)
 
void clearExcludePatterns ()
 
bool setup (MolecularGraph &parent_molgraph)
 
unsigned int getID () const
 
bool generate (Molecule &tautomer)
 Generates the next tautomer. More...
 
TautomerizationRule::SharedPointer clone () const
 
- Public Member Functions inherited from CDPL::Chem::TautomerizationRule
virtual ~TautomerizationRule ()
 

Detailed Description

PatternBasedTautomerizationRule.

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ PatternBasedTautomerizationRule() [1/2]

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

◆ PatternBasedTautomerizationRule() [2/2]

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

Member Function Documentation

◆ operator=()

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

◆ addTransformationPattern()

template<typename Iter >
void CDPL::Chem::PatternBasedTautomerizationRule::addTransformationPattern ( const MolecularGraph::SharedPointer pattern,
Iter  bond_chgs_beg,
Iter  bond_chgs_end 
)
inline

◆ addExcludePattern()

void CDPL::Chem::PatternBasedTautomerizationRule::addExcludePattern ( const MolecularGraph::SharedPointer pattern)

◆ addExcludePatterns()

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

◆ clearExcludePatterns()

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

◆ setup()

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

◆ getID()

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

◆ generate()

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

Generates the next tautomer.

Parameters
tautomerThe tautomer output molecule object.
Returns
true if a tautomer was generated, false if no more tautomers are available.

Implements CDPL::Chem::TautomerizationRule.

◆ clone()

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

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