RDKit::Canon::detail Namespace Reference

Functions
void	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)
template<typename T >
void	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)

Function Documentation

initFragmentCanonAtoms()

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 )

rankWithFunctor()

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 )