RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | List of all members
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::unique_ptr< 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::unique_ptr< ExplicitBitVect > & getConnRegFP () const
 
const std::unique_ptr< ExplicitBitVect > & getAddFP () const
 
const std::unique_ptr< ExplicitBitVect > & getSubtractFP () const
 
const std::vector< int > & getNumConnectors () const
 
bool hasFingerprints () const
 
bool hasAddAndSubtractFPs () const
 
const std::vector< std::vector< std::unique_ptr< ExplicitBitVect > > > & getSynthonFPs () const
 
void writeToDBStream (std::ostream &os) const
 
void readFromDBStream (std::istream &is, std::uint32_t version)
 
void enumerateToStream (std::ostream &os) const
 
void addSynthon (int synthonSetNum, std::unique_ptr< Synthon > newSynthon)
 
void removeEmptySynthonSets ()
 
void transferProductBondsToSynthons ()
 
void buildConnectorRegions ()
 
void assignConnectorsUsed ()
 
void buildSynthonFingerprints (const FingerprintGenerator< std::uint64_t > &fpGen)
 
void buildAddAndSubtractFPs (const FingerprintGenerator< std::uint64_t > &fpGen)
 
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 33 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 36 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,
std::unique_ptr< Synthon >  newSynthon 
)

◆ assignConnectorsUsed()

void RDKit::SynthonSpaceSearch::SynthonSet::assignConnectorsUsed ( )

◆ buildAddAndSubtractFPs()

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

◆ 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

◆ getConnectors()

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

Definition at line 45 of file SynthonSet.h.

◆ getConnRegFP()

const std::unique_ptr< ExplicitBitVect > & RDKit::SynthonSpaceSearch::SynthonSet::getConnRegFP ( ) const

◆ getId()

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

Definition at line 40 of file SynthonSet.h.

◆ getNumConnectors()

const std::vector< int > & RDKit::SynthonSpaceSearch::SynthonSet::getNumConnectors ( ) 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 46 of file SynthonSet.h.

◆ getSynthonFPs()

const std::vector< std::vector< std::unique_ptr< ExplicitBitVect > > > & RDKit::SynthonSpaceSearch::SynthonSet::getSynthonFPs ( ) const

◆ getSynthons() [1/2]

const std::vector< std::vector< std::unique_ptr< Synthon > > > & RDKit::SynthonSpaceSearch::SynthonSet::getSynthons ( ) const
inline

Definition at line 41 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

◆ readFromDBStream()

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

◆ removeEmptySynthonSets()

void RDKit::SynthonSpaceSearch::SynthonSet::removeEmptySynthonSets ( )

◆ transferProductBondsToSynthons()

void RDKit::SynthonSpaceSearch::SynthonSet::transferProductBondsToSynthons ( )

◆ writeToDBStream()

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