RDKit::Chirality::detail Namespace Reference

Functions
RDKIT_GRAPHMOL_EXPORT Bond::BondDir	determineBondWedgeState (const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_GRAPHMOL_EXPORT Bond::BondDir	determineBondWedgeState (const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf)
RDKIT_GRAPHMOL_EXPORT std::pair< bool, INT_VECT >	countChiralNbrs (const ROMol &mol, int noNbrs)
RDKIT_GRAPHMOL_EXPORT int	pickBondToWedge (const Atom *atom, const ROMol &mol, const INT_VECT &nChiralNbrs, const INT_MAP_INT &resSoFar, int noNbrs)
RDKIT_GRAPHMOL_EXPORT void	setStereoanyFromSquiggleBond (ROMol &mol, Bond *bond, Bond::BondStereo stereo=Bond::STEREOANY)

Function Documentation

countChiralNbrs()

RDKIT_GRAPHMOL_EXPORT std::pair< bool, INT_VECT > RDKit::Chirality::detail::countChiralNbrs	(	const ROMol &	mol,
		int	noNbrs
	)

determineBondWedgeState() [1/2]

RDKIT_GRAPHMOL_EXPORT Bond::BondDir RDKit::Chirality::detail::determineBondWedgeState	(	const Bond *	bond,
		const INT_MAP_INT &	wedgeBonds,
		const Conformer *	conf
	)

determineBondWedgeState() [2/2]

RDKIT_GRAPHMOL_EXPORT Bond::BondDir RDKit::Chirality::detail::determineBondWedgeState	(	const Bond *	bond,
		unsigned int	fromAtomIdx,
		const Conformer *	conf
	)

pickBondToWedge()

RDKIT_GRAPHMOL_EXPORT int RDKit::Chirality::detail::pickBondToWedge	(	const Atom *	atom,
		const ROMol &	mol,
		const INT_VECT &	nChiralNbrs,
		const INT_MAP_INT &	resSoFar,
		int	noNbrs
	)

setStereoanyFromSquiggleBond()

RDKIT_GRAPHMOL_EXPORT void RDKit::Chirality::detail::setStereoanyFromSquiggleBond	(	ROMol &	mol,
		Bond *	bond,
		Bond::BondStereo	stereo = Bond::STEREOANY
	)