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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::updateAtomNeighborIndex (canon_atom *atoms, std::vector< bondholder > &nbrs) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::updateAtomNeighborNumSwaps (canon_atom *atoms, std::vector< bondholder > &nbrs, unsigned int atomIdx, std::vector< std::pair< unsigned int, unsigned int > > &result) |
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template<typename CompareFunc > |
void | RDKit::Canon::RefinePartitions (const ROMol &mol, canon_atom *atoms, CompareFunc compar, int mode, int *order, int *count, int &activeset, int *next, int *changed, char *touchedPartitions) |
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template<typename CompareFunc > |
void | RDKit::Canon::BreakTies (const ROMol &mol, canon_atom *atoms, CompareFunc compar, int mode, int *order, int *count, int &activeset, int *next, int *changed, char *touchedPartitions) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::CreateSinglePartition (unsigned int nAtoms, int *order, int *count, canon_atom *atoms) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::ActivatePartitions (unsigned int nAtoms, int *order, int *count, int &activeset, int *next, int *changed) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::rankMolAtoms (const ROMol &mol, std::vector< unsigned int > &res, bool breakTies=true, bool includeChirality=true, bool includeIsotopes=true, bool includeAtomMaps=true, bool includeChiralPresence=false, bool includeStereoGroups=true, bool useNonStereoRanks=false) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::rankFragmentAtoms (const ROMol &mol, std::vector< unsigned int > &res, const boost::dynamic_bitset<> &atomsInPlay, const boost::dynamic_bitset<> &bondsInPlay, const std::vector< std::string > *atomSymbols, const std::vector< std::string > *bondSymbols, bool breakTies, bool includeChirality, bool includeIsotope, bool includeAtomMaps, bool includeChiralPresence) |
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void | RDKit::Canon::rankFragmentAtoms (const ROMol &mol, std::vector< unsigned int > &res, const boost::dynamic_bitset<> &atomsInPlay, const boost::dynamic_bitset<> &bondsInPlay, const std::vector< std::string > *atomSymbols=nullptr, bool breakTies=true, bool includeChirality=true, bool includeIsotopes=true, bool includeAtomMaps=true, bool includeChiralPresence=false) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::chiralRankMolAtoms (const ROMol &mol, std::vector< unsigned int > &res) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::initCanonAtoms (const ROMol &mol, std::vector< Canon::canon_atom > &atoms, bool includeChirality=true, bool includeStereoGroups=true) |
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void | RDKit::Canon::detail::initFragmentCanonAtoms (const ROMol &mol, std::vector< Canon::canon_atom > &atoms, bool includeChirality, const std::vector< std::string > *atomSymbols, const std::vector< std::string > *bondSymbols, const boost::dynamic_bitset<> &atomsInPlay, const boost::dynamic_bitset<> &bondsInPlay, bool needsInit) |
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template<typename T > |
void | RDKit::Canon::detail::rankWithFunctor (T &ftor, bool breakTies, int *order, bool useSpecial=false, bool useChirality=false, const boost::dynamic_bitset<> *atomsInPlay=nullptr, const boost::dynamic_bitset<> *bondsInPlay=nullptr) |
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