|
RDKIT_SYNTHONSPACESEARCH_EXPORT bool | checkTimeOut (const TimePoint *endTime) |
|
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 std::vector< std::vector< std::unique_ptr< ROMol > > > | splitMolecule (const ROMol &query, unsigned int maxNumFrags, const std::uint64_t maxNumFragSets, const TimePoint *endTime, const int numThreads, bool &timedOut) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT int | countConnections (const ROMol &mol) |
|
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::vector< std::pair< Atom *, unsigned int > > > > | getConnectorPermutations (const std::vector< std::unique_ptr< ROMol > > &molFrags, const boost::dynamic_bitset<> &fragConns, const boost::dynamic_bitset<> &reactionConns) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< boost::dynamic_bitset<> > > | getConnectorPermutations (const std::vector< boost::dynamic_bitset<> > &fragConnPatts, const boost::dynamic_bitset<> &reactionConns) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT void | expandBitSet (std::vector< boost::dynamic_bitset<> > &bitSets) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT void | bitSetsToVectors (const std::vector< boost::dynamic_bitset<> > &bitSets, std::vector< std::vector< size_t > > &outVecs) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT std::unique_ptr< ROMol > | buildConnRegion (const ROMol &mol) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT bool | removeQueryAtoms (RWMol &mol) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT std::string | buildProductName (const std::string &reactionId, const std::vector< std::string > &fragIds) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT std::string | buildProductName (const RDKit::SynthonSpaceSearch::SynthonSpaceHitSet *hitset, const std::vector< size_t > &fragNums) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT std::unique_ptr< ROMol > | buildProduct (const std::vector< const ROMol * > &synthons) |
|
RDKIT_SYNTHONSPACESEARCH_EXPORT std::map< std::string, std::vector< ROMol * > > | mapFragsBySmiles (std::vector< std::vector< std::unique_ptr< ROMol > > > &fragSets, bool &cancelled) |
|