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template<typename T > |
void | print_vector (const std::string &label, const std::vector< T > &v) |
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static unsigned int | TotalHydrogenCount (OBAtom *atom) |
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bool | CompareBondPairSecond (const std::pair< OBBond *, unsigned int > &a, const std::pair< OBBond *, unsigned int > &b) |
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void | addNbrs (OBBitVec &fragment, OBAtom *atom, const OBBitVec &mask, const std::vector< OBBond *> &metalloceneBonds) |
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OBBitVec | getFragment (OBAtom *atom, const OBBitVec &mask, const std::vector< OBBond *> &metalloceneBonds=std::vector< OBBond *>()) |
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OBBitVec | getFragment (OBAtom *atom, OBAtom *skip, const OBBitVec &mask) |
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bool | isFerroceneBond (OBBond *bond) |
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void | findMetalloceneBonds (std::vector< OBBond *> &bonds, OBMol *mol, const std::vector< unsigned int > &symmetry_classes) |
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void | CanonicalLabels (OBMol *mol, const std::vector< unsigned int > &symmetry_classes, std::vector< unsigned int > &canonical_labels, const OBBitVec &mask=OBBitVec(), int maxSeconds=5, bool onlyOne=false) |
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Canonical numbering of SMILES, molecules and fragments.