RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | List of all members
RDKit::SynthonSpaceSearch::Synthon Class Reference

#include <Synthon.h>

Public Member Functions

 Synthon ()=default
 
 Synthon (const std::string &smi, const std::string &id)
 
 Synthon (const Synthon &other)
 
 Synthon (Synthon &&other)=default
 
Synthon & operator= (const Synthon &other)
 
Synthon & operator= (Synthon &&other)=default
 
const std::string & getSmiles () const
 
const std::string & getId () const
 
const std::unique_ptr< ROMol > & getOrigMol () const
 
const std::unique_ptr< ROMol > & getSearchMol () const
 
const std::unique_ptr< ExplicitBitVect > & getPattFP () const
 
const std::vector< std::shared_ptr< ROMol > > & getConnRegions () const
 
void setSearchMol (std::unique_ptr< RWMol > mol)
 
void writeToDBStream (std::ostream &os) const
 
void readFromDBStream (std::istream &is)
 
void tagAtomsAndBonds (int molNum) const
 

Detailed Description

Definition at line 26 of file Synthon.h.

Constructor & Destructor Documentation

◆ Synthon() [1/4]

RDKit::SynthonSpaceSearch::Synthon::Synthon ( )
default

◆ Synthon() [2/4]

RDKit::SynthonSpaceSearch::Synthon::Synthon ( const std::string &  smi,
const std::string &  id 
)

◆ Synthon() [3/4]

RDKit::SynthonSpaceSearch::Synthon::Synthon ( const Synthon &  other)

◆ Synthon() [4/4]

RDKit::SynthonSpaceSearch::Synthon::Synthon ( Synthon &&  other)
default

Member Function Documentation

◆ getConnRegions()

const std::vector< std::shared_ptr< ROMol > > & RDKit::SynthonSpaceSearch::Synthon::getConnRegions ( ) const

◆ getId()

const std::string & RDKit::SynthonSpaceSearch::Synthon::getId ( ) const
inline

Definition at line 36 of file Synthon.h.

◆ getOrigMol()

const std::unique_ptr< ROMol > & RDKit::SynthonSpaceSearch::Synthon::getOrigMol ( ) const

◆ getPattFP()

const std::unique_ptr< ExplicitBitVect > & RDKit::SynthonSpaceSearch::Synthon::getPattFP ( ) const

◆ getSearchMol()

const std::unique_ptr< ROMol > & RDKit::SynthonSpaceSearch::Synthon::getSearchMol ( ) const

◆ getSmiles()

const std::string & RDKit::SynthonSpaceSearch::Synthon::getSmiles ( ) const
inline

Definition at line 35 of file Synthon.h.

◆ operator=() [1/2]

Synthon & RDKit::SynthonSpaceSearch::Synthon::operator= ( const Synthon &  other)

◆ operator=() [2/2]

Synthon & RDKit::SynthonSpaceSearch::Synthon::operator= ( Synthon &&  other)
default

◆ readFromDBStream()

void RDKit::SynthonSpaceSearch::Synthon::readFromDBStream ( std::istream &  is)

◆ setSearchMol()

void RDKit::SynthonSpaceSearch::Synthon::setSearchMol ( std::unique_ptr< RWMol >  mol)

◆ tagAtomsAndBonds()

void RDKit::SynthonSpaceSearch::Synthon::tagAtomsAndBonds ( int  molNum) const

◆ writeToDBStream()

void RDKit::SynthonSpaceSearch::Synthon::writeToDBStream ( std::ostream &  os) const
The documentation for this class was generated from the following file: