RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
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 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 32 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 57 of file Synthon.h.

◆ getMolWt()

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

Definition at line 55 of file Synthon.h.

◆ getNumChiralAtoms()

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

Definition at line 51 of file Synthon.h.

◆ getNumChiralAtomsExcDummies()

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

Definition at line 52 of file Synthon.h.

◆ getNumDummies()

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

Definition at line 49 of file Synthon.h.

◆ getNumHeavyAtoms()

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

Definition at line 50 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 41 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: