RDKit
Open-source cheminformatics and machine learning.
RDKit::MolStandardize::TautomerEnumeratorResult Class Reference

Contains results of tautomer enumeration. More...

#include <Tautomer.h>

Classes

class  const_iterator
 

Public Member Functions

 TautomerEnumeratorResult ()
 
 TautomerEnumeratorResult (const TautomerEnumeratorResult &other)
 
const const_iterator begin () const
 
const const_iterator end () const
 
size_t size () const
 
bool empty () const
 
const ROMOL_SPTRat (size_t pos) const
 
const ROMOL_SPTRoperator[] (size_t pos) const
 
const boost::dynamic_bitset & modifiedAtoms () const
 
const boost::dynamic_bitset & modifiedBonds () const
 
TautomerEnumeratorStatus status () const
 
std::vector< ROMOL_SPTRtautomers () const
 
std::vector< ROMOL_SPTRoperator() () const
 
std::vector< std::string > smiles () const
 
const SmilesTautomerMapsmilesTautomerMap () const
 

Friends

class TautomerEnumerator
 

Detailed Description

Contains results of tautomer enumeration.

Definition at line 75 of file MolStandardize/Tautomer.h.

Constructor & Destructor Documentation

◆ TautomerEnumeratorResult() [1/2]

RDKit::MolStandardize::TautomerEnumeratorResult::TautomerEnumeratorResult ( )
inline

Definition at line 119 of file MolStandardize/Tautomer.h.

References RDKit::MolStandardize::Completed.

◆ TautomerEnumeratorResult() [2/2]

RDKit::MolStandardize::TautomerEnumeratorResult::TautomerEnumeratorResult ( const TautomerEnumeratorResult other)
inline

Definition at line 120 of file MolStandardize/Tautomer.h.

Member Function Documentation

◆ at()

const ROMOL_SPTR& RDKit::MolStandardize::TautomerEnumeratorResult::at ( size_t  pos) const
inline

Definition at line 133 of file MolStandardize/Tautomer.h.

References PRECONDITION.

◆ begin()

const const_iterator RDKit::MolStandardize::TautomerEnumeratorResult::begin ( ) const
inline

Definition at line 127 of file MolStandardize/Tautomer.h.

◆ empty()

bool RDKit::MolStandardize::TautomerEnumeratorResult::empty ( ) const
inline

Definition at line 132 of file MolStandardize/Tautomer.h.

◆ end()

const const_iterator RDKit::MolStandardize::TautomerEnumeratorResult::end ( ) const
inline

Definition at line 130 of file MolStandardize/Tautomer.h.

◆ modifiedAtoms()

const boost::dynamic_bitset& RDKit::MolStandardize::TautomerEnumeratorResult::modifiedAtoms ( ) const
inline

Definition at line 138 of file MolStandardize/Tautomer.h.

◆ modifiedBonds()

const boost::dynamic_bitset& RDKit::MolStandardize::TautomerEnumeratorResult::modifiedBonds ( ) const
inline

Definition at line 141 of file MolStandardize/Tautomer.h.

◆ operator()()

std::vector<ROMOL_SPTR> RDKit::MolStandardize::TautomerEnumeratorResult::operator() ( ) const
inline

Definition at line 153 of file MolStandardize/Tautomer.h.

◆ operator[]()

const ROMOL_SPTR& RDKit::MolStandardize::TautomerEnumeratorResult::operator[] ( size_t  pos) const
inline

Definition at line 137 of file MolStandardize/Tautomer.h.

◆ size()

size_t RDKit::MolStandardize::TautomerEnumeratorResult::size ( ) const
inline

Definition at line 131 of file MolStandardize/Tautomer.h.

◆ smiles()

std::vector<std::string> RDKit::MolStandardize::TautomerEnumeratorResult::smiles ( ) const
inline

Definition at line 154 of file MolStandardize/Tautomer.h.

◆ smilesTautomerMap()

const SmilesTautomerMap& RDKit::MolStandardize::TautomerEnumeratorResult::smilesTautomerMap ( ) const
inline

Definition at line 162 of file MolStandardize/Tautomer.h.

◆ status()

TautomerEnumeratorStatus RDKit::MolStandardize::TautomerEnumeratorResult::status ( ) const
inline

Definition at line 144 of file MolStandardize/Tautomer.h.

◆ tautomers()

std::vector<ROMOL_SPTR> RDKit::MolStandardize::TautomerEnumeratorResult::tautomers ( ) const
inline

Definition at line 145 of file MolStandardize/Tautomer.h.

Friends And Related Function Documentation

◆ TautomerEnumerator

friend class TautomerEnumerator
friend

Definition at line 76 of file MolStandardize/Tautomer.h.


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