RDKit::Subgraphs Namespace Reference

Typedefs
typedef std::tuple< std::uint32_t, std::uint32_t, std::uint32_t >	DiscrimTuple
	used to return path discriminators (three unsigned ints):

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

Typedef Documentation

DiscrimTuple

typedef std::tuple<std::uint32_t, std::uint32_t, std::uint32_t> RDKit::Subgraphs::DiscrimTuple

used to return path discriminators (three unsigned ints):

Definition at line 26 of file SubgraphUtils.h.

Function Documentation

bondListFromAtomList()

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

References RDKIT_SUBGRAPHS_EXPORT.

calcPathDiscriminators()

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

References RDKIT_SUBGRAPHS_EXPORT.

pathToSubmol() [1/2]

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

References RDKIT_SUBGRAPHS_EXPORT.

pathToSubmol() [2/2]

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

References RDKIT_SUBGRAPHS_EXPORT.

uniquifyPaths()

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

References RDKIT_SUBGRAPHS_EXPORT.