RDKit
Open-source cheminformatics and machine learning.
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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 updateMaxSynthonSetSize (unsigned int newVal)
unsigned int getMaxSynthonSetSize () const
void clearShapes ()
void setShapes (std::unique_ptr< SynthonShapeInput > shapes)
const std::unique_ptr< SynthonShapeInput > & getShapes () const
void writeToDBStream (std::ostream &os) const
void readFromDBStream (std::istream &is, std::uint32_t version)

Detailed Description

Definition at line 36 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

◆ clearShapes()

void RDKit::SynthonSpaceSearch::Synthon::clearShapes ( )

◆ getConnRegions()

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

◆ getFP()

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

◆ getMaxSynthonSetSize()

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

Definition at line 61 of file Synthon.h.

◆ getMolWt()

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

Definition at line 59 of file Synthon.h.

◆ getNumChiralAtoms()

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

Definition at line 55 of file Synthon.h.

◆ getNumChiralAtomsExcDummies()

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

Definition at line 56 of file Synthon.h.

◆ getNumDummies()

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

Definition at line 53 of file Synthon.h.

◆ getNumHeavyAtoms()

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

Definition at line 54 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

◆ getShapes()

const std::unique_ptr< SynthonShapeInput > & RDKit::SynthonSpaceSearch::Synthon::getShapes ( ) const

◆ getSmiles()

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

Definition at line 45 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)

◆ setShapes()

void RDKit::SynthonSpaceSearch::Synthon::setShapes ( std::unique_ptr< SynthonShapeInput > shapes)

◆ updateMaxSynthonSetSize()

void RDKit::SynthonSpaceSearch::Synthon::updateMaxSynthonSetSize ( unsigned int newVal)

◆ writeToDBStream()

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