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)
void	writeToDBStream (std::ostream &os) const
void	readFromDBStream (std::istream &is)

Detailed Description

Definition at line 30 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

)

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

getFP()

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

(

)

const

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

)

operator=() [2/2]

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

default

readFromDBStream()

void RDKit::SynthonSpaceSearch::Synthon::readFromDBStream

(

std::istream &

is

)

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:

• Synthon.h