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 std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &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 std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &resSoFar, int noNbrs)
RDKIT_GRAPHMOL_EXPORT void	setStereoForBond (ROMol &mol, Bond *bond, Bond::BondStereo stereo, bool useCXSmilesOrdering=false)

Function Documentation

countChiralNbrs()

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

References RDKIT_GRAPHMOL_EXPORT.

determineBondWedgeState() [1/2]

RDKIT_GRAPHMOL_EXPORT Bond::BondDir RDKit::Chirality::detail::determineBondWedgeState	(	const Bond *	bond,
		const std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &	wedgeBonds,
		const Conformer *	conf )

References RDKIT_GRAPHMOL_EXPORT.

determineBondWedgeState() [2/2]

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

References RDKIT_GRAPHMOL_EXPORT.

pickBondToWedge()

RDKIT_GRAPHMOL_EXPORT int RDKit::Chirality::detail::pickBondToWedge	(	const Atom *	atom,
		const ROMol &	mol,
		const INT_VECT &	nChiralNbrs,
		const std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &	resSoFar,
		int	noNbrs )

References RDKIT_GRAPHMOL_EXPORT.

setStereoForBond()

RDKIT_GRAPHMOL_EXPORT void RDKit::Chirality::detail::setStereoForBond	(	ROMol &	mol,
		Bond *	bond,
		Bond::BondStereo	stereo,
		bool	useCXSmilesOrdering = false )

If useCXSmilesOrdering is true, the stereo will be assigned relative to the lowest-numbered neighbor of each double bond atom. Otherwise it uses the lowest-numbered neighbor on the lower-numbered atom of the double bond and the highest-numbered neighbor on the higher-numbered atom

References RDKIT_GRAPHMOL_EXPORT.