RDKit::Subgraphs Namespace Reference

Typedefs
typedef boost::tuples::tuple < double, double, double >	PathDiscrimTuple
Functions
PathDiscrimTuple	CalcPathDiscriminators (const ROMol &mol, const PATH_TYPE &path, bool useBO=true)
PATH_LIST	uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true, double tol=1e-8)
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)

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Typedef Documentation

typedef boost::tuples::tuple<double,double,double> RDKit::Subgraphs::PathDiscrimTuple

Definition at line 15 of file SubgraphUtils.h.

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Function Documentation

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

PathDiscrimTuple RDKit::Subgraphs::CalcPathDiscriminators	(	const ROMol &	mol,
		const PATH_TYPE &	path,
		bool	useBO = true
	)

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

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

PATH_LIST RDKit::Subgraphs::uniquifyPaths	(	const ROMol &	mol,
		const PATH_LIST &	allPathsb,
		bool	useBO = true,
		double	tol = 1e-8
	)