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)
 
 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::unique_ptr< ROMol > & getOrigMol () const
 
const std::unique_ptr< ROMol > & getSearchMol () const
 
const std::unique_ptr< ExplicitBitVect > & getPattFP () const
 
const std::unique_ptr< ExplicitBitVect > & getFP () const
 
const std::vector< std::shared_ptr< ROMol > > & getConnRegions () const
 
void setSearchMol (std::unique_ptr< ROMol > mol)
 
void setFP (std::unique_ptr< ExplicitBitVect > fp)
 
unsigned int getNumDummies () const
 
unsigned int getNumHeavyAtoms () const
 
unsigned int getNumChiralAtoms () const
 
unsigned int getNumChiralAtomsExcDummies () const
 
double getMolWt () const
 
void writeToDBStream (std::ostream &os) const
 
void readFromDBStream (std::istream &is, std::uint32_t version)
 

Detailed Description

Definition at line 30 of file Synthon.h.

Constructor & Destructor Documentation

◆ Synthon() [1/4]

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

Referenced by operator=(), operator=(), Synthon(), and Synthon().

◆ Synthon() [2/4]

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

◆ Synthon() [3/4]

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

References Synthon().

◆ Synthon() [4/4]

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

References Synthon().

Member Function Documentation

◆ getConnRegions()

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

◆ getFP()

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

◆ getMolWt()

double RDKit::SynthonSpaceSearch::Synthon::getMolWt ( ) const
inline

Definition at line 53 of file Synthon.h.

◆ getNumChiralAtoms()

unsigned int RDKit::SynthonSpaceSearch::Synthon::getNumChiralAtoms ( ) const
inline

Definition at line 49 of file Synthon.h.

◆ getNumChiralAtomsExcDummies()

unsigned int RDKit::SynthonSpaceSearch::Synthon::getNumChiralAtomsExcDummies ( ) const
inline

Definition at line 50 of file Synthon.h.

◆ getNumDummies()

unsigned int RDKit::SynthonSpaceSearch::Synthon::getNumDummies ( ) const
inline

Definition at line 47 of file Synthon.h.

◆ getNumHeavyAtoms()

unsigned int RDKit::SynthonSpaceSearch::Synthon::getNumHeavyAtoms ( ) const
inline

Definition at line 48 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 39 of file Synthon.h.

◆ operator=() [1/2]

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

References Synthon().

◆ operator=() [2/2]

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

References Synthon().

◆ readFromDBStream()

void RDKit::SynthonSpaceSearch::Synthon::readFromDBStream ( std::istream & is,
std::uint32_t version )

◆ setFP()

void RDKit::SynthonSpaceSearch::Synthon::setFP ( std::unique_ptr< ExplicitBitVect > fp)

◆ setSearchMol()

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

◆ writeToDBStream()

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