RDKit
Open-source cheminformatics and machine learning.
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RDKit::SynthonSpaceSearch::details Namespace Reference

Classes

struct  Stepper
 

Functions

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > combMFromN (unsigned int m, unsigned int n)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > permMFromN (unsigned int m, unsigned int n)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT void fixAromaticRingSplits (std::vector< std::unique_ptr< ROMol > > &molFrags)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > splitMolecule (const ROMol &query, unsigned int maxBondSplits)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT int countConnections (const ROMol &frag)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< boost::dynamic_bitset<> > getConnectorPatterns (const std::vector< std::unique_ptr< ROMol > > &fragSet)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT boost::dynamic_bitset getConnectorPattern (const std::vector< std::unique_ptr< ROMol > > &fragSet)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > getConnectorPermutations (const std::vector< std::unique_ptr< ROMol > > &molFrags, const boost::dynamic_bitset<> &fragConns, const boost::dynamic_bitset<> &reactionConns)
 
RDKIT_SYNTHONSPACESEARCH_EXPORT void expandBitSet (std::vector< boost::dynamic_bitset<> > &bitSets)
 

Function Documentation

◆ combMFromN()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > RDKit::SynthonSpaceSearch::details::combMFromN ( unsigned int  m,
unsigned int  n 
)

◆ countConnections()

RDKIT_SYNTHONSPACESEARCH_EXPORT int RDKit::SynthonSpaceSearch::details::countConnections ( const ROMol frag)

◆ expandBitSet()

RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::expandBitSet ( std::vector< boost::dynamic_bitset<> > &  bitSets)

◆ fixAromaticRingSplits()

RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::fixAromaticRingSplits ( std::vector< std::unique_ptr< ROMol > > &  molFrags)

◆ getConnectorPattern()

RDKIT_SYNTHONSPACESEARCH_EXPORT boost::dynamic_bitset RDKit::SynthonSpaceSearch::details::getConnectorPattern ( const std::vector< std::unique_ptr< ROMol > > &  fragSet)

◆ getConnectorPatterns()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< boost::dynamic_bitset<> > RDKit::SynthonSpaceSearch::details::getConnectorPatterns ( const std::vector< std::unique_ptr< ROMol > > &  fragSet)

◆ getConnectorPermutations()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > RDKit::SynthonSpaceSearch::details::getConnectorPermutations ( const std::vector< std::unique_ptr< ROMol > > &  molFrags,
const boost::dynamic_bitset<> &  fragConns,
const boost::dynamic_bitset<> &  reactionConns 
)

◆ permMFromN()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > RDKit::SynthonSpaceSearch::details::permMFromN ( unsigned int  m,
unsigned int  n 
)

◆ splitMolecule()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > RDKit::SynthonSpaceSearch::details::splitMolecule ( const ROMol query,
unsigned int  maxBondSplits 
)