RDKit::SynthonSpaceSearch::SynthonSet Class Reference

#include <SynthonSet.h>

Public Member Functions
	SynthonSet ()=default
	SynthonSet (const std::string &id)
	SynthonSet (const SynthonSet &rhs)=delete
	SynthonSet (SynthonSet &&rhs)=delete
const std::string &	getId () const
const std::vector< std::vector< std::pair< std::string, Synthon * > > > &	getSynthons () const
const boost::dynamic_bitset &	getConnectors () const
const std::vector< boost::dynamic_bitset<> > &	getSynthonConnectorPatterns () const
const std::vector< std::shared_ptr< ROMol > > &	getConnectorRegions () const
const std::vector< std::string > &	getConnectorRegionSmiles () const
const std::vector< std::unique_ptr< ExplicitBitVect > > &	getConnRegFPs () const
const std::unique_ptr< ExplicitBitVect > &	getAddFP () const
const std::unique_ptr< ExplicitBitVect > &	getSubtractFP () const
const std::vector< int > &	getNumConnectors () const
std::uint64_t	getNumProducts () const
bool	hasFingerprints () const
bool	hasAddAndSubtractFPs () const
void	writeToDBStream (std::ostream &os) const
void	readFromDBStream (std::istream &is, const SynthonSpace &space, std::uint32_t version)
void	enumerateToStream (std::ostream &os) const
void	addSynthon (int synthonSetNum, Synthon *newSynthon, const std::string &synthonId)
void	removeEmptySynthonSets ()
void	makeSynthonSearchMols ()
void	buildConnectorRegions ()
void	assignConnectorsUsed ()
void	buildSynthonFingerprints (const FingerprintGenerator< std::uint64_t > &fpGen)
void	buildAddAndSubtractFPs (const FingerprintGenerator< std::uint64_t > &fpGen, unsigned int numBits)
std::vector< std::vector< ROMol * > >	getSynthons (const std::vector< boost::dynamic_bitset<> > &reqSynths) const
std::string	buildProductName (const std::vector< size_t > &synthNums) const
std::unique_ptr< ROMol >	buildProduct (const std::vector< size_t > &synthNums) const

Detailed Description

Definition at line 36 of file SynthonSet.h.

Constructor & Destructor Documentation

SynthonSet() [1/4]

RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet ( )

default

SynthonSet() [2/4]

RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet ( const std::string &  id )

inlineexplicit

Definition at line 39 of file SynthonSet.h.

SynthonSet() [3/4]

RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet ( const SynthonSet &  rhs )

delete

SynthonSet() [4/4]

RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet ( SynthonSet &&  rhs )

delete

Member Function Documentation

addSynthon()

void RDKit::SynthonSpaceSearch::SynthonSet::addSynthon	(	int	synthonSetNum,
		Synthon *	newSynthon,
		const std::string &	synthonId
	)

assignConnectorsUsed()

void RDKit::SynthonSpaceSearch::SynthonSet::assignConnectorsUsed

(

)

buildAddAndSubtractFPs()

void RDKit::SynthonSpaceSearch::SynthonSet::buildAddAndSubtractFPs	(	const FingerprintGenerator< std::uint64_t > &	fpGen,
		unsigned int	numBits
	)

buildConnectorRegions()

void RDKit::SynthonSpaceSearch::SynthonSet::buildConnectorRegions

(

)

buildProduct()

std::unique_ptr< ROMol > RDKit::SynthonSpaceSearch::SynthonSet::buildProduct

(

const std::vector< size_t > &

synthNums

)

const

buildProductName()

std::string RDKit::SynthonSpaceSearch::SynthonSet::buildProductName

(

const std::vector< size_t > &

synthNums

)

const

buildSynthonFingerprints()

void RDKit::SynthonSpaceSearch::SynthonSet::buildSynthonFingerprints

(

const FingerprintGenerator< std::uint64_t > &

fpGen

)

enumerateToStream()

void RDKit::SynthonSpaceSearch::SynthonSet::enumerateToStream

(

std::ostream &

os

)

const

getAddFP()

const std::unique_ptr< ExplicitBitVect > & RDKit::SynthonSpaceSearch::SynthonSet::getAddFP

(

)

const

getConnectorRegions()

const std::vector< std::shared_ptr< ROMol > > & RDKit::SynthonSpaceSearch::SynthonSet::getConnectorRegions

(

)

const

getConnectorRegionSmiles()

const std::vector< std::string > & RDKit::SynthonSpaceSearch::SynthonSet::getConnectorRegionSmiles

(

)

const

getConnectors()

const boost::dynamic_bitset & RDKit::SynthonSpaceSearch::SynthonSet::getConnectors ( ) const

inline

Definition at line 48 of file SynthonSet.h.

getConnRegFPs()

const std::vector< std::unique_ptr< ExplicitBitVect > > & RDKit::SynthonSpaceSearch::SynthonSet::getConnRegFPs

(

)

const

getId()

const std::string & RDKit::SynthonSpaceSearch::SynthonSet::getId ( ) const

inline

Definition at line 43 of file SynthonSet.h.

getNumConnectors()

const std::vector< int > & RDKit::SynthonSpaceSearch::SynthonSet::getNumConnectors

(

)

const

getNumProducts()

std::uint64_t RDKit::SynthonSpaceSearch::SynthonSet::getNumProducts

(

)

const

getSubtractFP()

const std::unique_ptr< ExplicitBitVect > & RDKit::SynthonSpaceSearch::SynthonSet::getSubtractFP

(

)

const

getSynthonConnectorPatterns()

const std::vector< boost::dynamic_bitset<> > & RDKit::SynthonSpaceSearch::SynthonSet::getSynthonConnectorPatterns ( ) const

inline

Definition at line 49 of file SynthonSet.h.

getSynthons() [1/2]

const std::vector< std::vector< std::pair< std::string, Synthon * > > > & RDKit::SynthonSpaceSearch::SynthonSet::getSynthons ( ) const

inline

Definition at line 45 of file SynthonSet.h.

getSynthons() [2/2]

std::vector< std::vector< ROMol * > > RDKit::SynthonSpaceSearch::SynthonSet::getSynthons

(

const std::vector< boost::dynamic_bitset<> > &

reqSynths

)

const

hasAddAndSubtractFPs()

bool RDKit::SynthonSpaceSearch::SynthonSet::hasAddAndSubtractFPs

(

)

const

hasFingerprints()

bool RDKit::SynthonSpaceSearch::SynthonSet::hasFingerprints

(

)

const

makeSynthonSearchMols()

void RDKit::SynthonSpaceSearch::SynthonSet::makeSynthonSearchMols

(

)

readFromDBStream()

void RDKit::SynthonSpaceSearch::SynthonSet::readFromDBStream	(	std::istream &	is,
		const SynthonSpace &	space,
		std::uint32_t	version
	)

removeEmptySynthonSets()

void RDKit::SynthonSpaceSearch::SynthonSet::removeEmptySynthonSets

(

)

writeToDBStream()

void RDKit::SynthonSpaceSearch::SynthonSet::writeToDBStream

(

std::ostream &

os

)

const

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The documentation for this class was generated from the following file:

• SynthonSet.h