RDKit::Subgraphs Namespace Reference

Typedefs
typedef boost::tuples::tuple< boost::uint32_t, boost::uint32_t, boost::uint32_t >	DiscrimTuple
	used to return path discriminators (three unsigned ints): More...

Functions
DiscrimTuple	calcPathDiscriminators (const ROMol &mol, const PATH_TYPE &path, bool useBO=true, std::vector< boost::uint32_t > *extraInvars=0)
PATH_LIST	uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true)
PATH_TYPE	bondListFromAtomList (const ROMol &mol, const PATH_TYPE &atomIds)
ROMol *	pathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery, std::map< int, int > &atomIdxMap)
ROMol *	pathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery=false)

Typedef Documentation

DiscrimTuple

typedef boost::tuples::tuple<boost::uint32_t, boost::uint32_t, boost::uint32_t> RDKit::Subgraphs::DiscrimTuple

used to return path discriminators (three unsigned ints):

Definition at line 23 of file SubgraphUtils.h.

Function Documentation

bondListFromAtomList()

PATH_TYPE RDKit::Subgraphs::bondListFromAtomList	(	const ROMol &	mol,
		const PATH_TYPE &	atomIds
	)

calcPathDiscriminators()

DiscrimTuple RDKit::Subgraphs::calcPathDiscriminators	(	const ROMol &	mol,
		const PATH_TYPE &	path,
		bool	useBO = true,
		std::vector< boost::uint32_t > *	extraInvars = 0
	)

pathToSubmol() [1/2]

ROMol* RDKit::Subgraphs::pathToSubmol	(	const ROMol &	mol,
		const PATH_TYPE &	path,
		bool	useQuery,
		std::map< int, int > &	atomIdxMap
	)

pathToSubmol() [2/2]

ROMol* RDKit::Subgraphs::pathToSubmol	(	const ROMol &	mol,
		const PATH_TYPE &	path,
		bool	useQuery = false
	)

uniquifyPaths()

PATH_LIST RDKit::Subgraphs::uniquifyPaths	(	const ROMol &	mol,
		const PATH_LIST &	allPathsb,
		bool	useBO = true
	)