#include <SynthonSet.h>
Definition at line 32 of file SynthonSet.h.
◆ SynthonSet() [1/4]
RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet |
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◆ SynthonSet() [2/4]
RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet |
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const std::string & |
id | ) |
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inlineexplicit |
◆ SynthonSet() [3/4]
RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet |
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const SynthonSet & |
rhs | ) |
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delete |
◆ SynthonSet() [4/4]
RDKit::SynthonSpaceSearch::SynthonSet::SynthonSet |
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SynthonSet && |
rhs | ) |
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delete |
◆ addSynthon()
void RDKit::SynthonSpaceSearch::SynthonSet::addSynthon |
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int |
synthonSetNum, |
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std::unique_ptr< Synthon > |
newSynthon |
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) |
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◆ assignConnectorsUsed()
void RDKit::SynthonSpaceSearch::SynthonSet::assignConnectorsUsed |
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◆ buildConnectorRegions()
void RDKit::SynthonSpaceSearch::SynthonSet::buildConnectorRegions |
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◆ buildProduct()
std::unique_ptr< ROMol > RDKit::SynthonSpaceSearch::SynthonSet::buildProduct |
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const std::vector< size_t > & |
synthNums | ) |
const |
◆ buildProductName()
std::string RDKit::SynthonSpaceSearch::SynthonSet::buildProductName |
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const std::vector< size_t > & |
synthNums | ) |
const |
◆ buildSynthonFingerprints()
◆ enumerateToStream()
void RDKit::SynthonSpaceSearch::SynthonSet::enumerateToStream |
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std::ostream & |
os | ) |
const |
◆ getConnectorRegions()
const std::vector< std::shared_ptr< ROMol > > & RDKit::SynthonSpaceSearch::SynthonSet::getConnectorRegions |
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const |
◆ getConnectors()
const boost::dynamic_bitset & RDKit::SynthonSpaceSearch::SynthonSet::getConnectors |
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const |
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◆ getConnRegFP()
const std::unique_ptr< ExplicitBitVect > & RDKit::SynthonSpaceSearch::SynthonSet::getConnRegFP |
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const |
◆ getId()
const std::string & RDKit::SynthonSpaceSearch::SynthonSet::getId |
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const |
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inline |
◆ getNumConnectors()
const std::vector< int > & RDKit::SynthonSpaceSearch::SynthonSet::getNumConnectors |
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const |
◆ getSynthonConnectorPatterns()
const std::vector< boost::dynamic_bitset<> > & RDKit::SynthonSpaceSearch::SynthonSet::getSynthonConnectorPatterns |
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const |
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inline |
◆ getSynthonFPs()
const std::vector< std::vector< std::unique_ptr< ExplicitBitVect > > > & RDKit::SynthonSpaceSearch::SynthonSet::getSynthonFPs |
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const |
◆ getSynthons() [1/2]
const std::vector< std::vector< std::unique_ptr< Synthon > > > & RDKit::SynthonSpaceSearch::SynthonSet::getSynthons |
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const |
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inline |
◆ getSynthons() [2/2]
std::vector< std::vector< ROMol * > > RDKit::SynthonSpaceSearch::SynthonSet::getSynthons |
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const std::vector< boost::dynamic_bitset<> > & |
reqSynths | ) |
const |
◆ hasFingerprints()
bool RDKit::SynthonSpaceSearch::SynthonSet::hasFingerprints |
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const |
◆ readFromDBStream()
void RDKit::SynthonSpaceSearch::SynthonSet::readFromDBStream |
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std::istream & |
is, |
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std::uint32_t |
version |
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◆ removeEmptySynthonSets()
void RDKit::SynthonSpaceSearch::SynthonSet::removeEmptySynthonSets |
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◆ transferProductBondsToSynthons()
void RDKit::SynthonSpaceSearch::SynthonSet::transferProductBondsToSynthons |
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◆ writeToDBStream()
void RDKit::SynthonSpaceSearch::SynthonSet::writeToDBStream |
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std::ostream & |
os | ) |
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The documentation for this class was generated from the following file: