RDKit::Atropisomers Namespace Reference

Typedefs
using	AtropAtomAndBondVec = std::pair<Atom *, std::vector<Bond *>>

Functions
RDKIT_GRAPHMOL_EXPORT void	detectAtropisomerChirality (ROMol &mol, const Conformer *conf)
RDKIT_GRAPHMOL_EXPORT void	wedgeBondsFromAtropisomers (const ROMol &mol, const Conformer *conf, std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &wedgeBonds)
RDKIT_GRAPHMOL_EXPORT bool	doesMolHaveAtropisomers (const ROMol &mol)
RDKIT_GRAPHMOL_EXPORT bool	getAtropisomerAtomsAndBonds (const Bond *bond, AtropAtomAndBondVec atomAndBonds[2], const ROMol &mol)
RDKIT_GRAPHMOL_EXPORT void	getAllAtomIdsForStereoGroup (const ROMol &mol, const StereoGroup &group, std::vector< unsigned int > &atomIds, const std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &wedgeBonds)

Typedef Documentation

AtropAtomAndBondVec

using RDKit::Atropisomers::AtropAtomAndBondVec = std::pair<Atom *, std::vector<Bond *>>

Definition at line 22 of file Atropisomers.h.

Function Documentation

detectAtropisomerChirality()

RDKIT_GRAPHMOL_EXPORT void RDKit::Atropisomers::detectAtropisomerChirality	(	ROMol &	mol,
		const Conformer *	conf )

doesMolHaveAtropisomers()

RDKIT_GRAPHMOL_EXPORT bool RDKit::Atropisomers::doesMolHaveAtropisomers

(

const ROMol &

mol

)

getAllAtomIdsForStereoGroup()

RDKIT_GRAPHMOL_EXPORT void RDKit::Atropisomers::getAllAtomIdsForStereoGroup	(	const ROMol &	mol,
		const StereoGroup &	group,
		std::vector< unsigned int > &	atomIds,
		const std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &	wedgeBonds )

getAtropisomerAtomsAndBonds()

RDKIT_GRAPHMOL_EXPORT bool RDKit::Atropisomers::getAtropisomerAtomsAndBonds	(	const Bond *	bond,
		AtropAtomAndBondVec	atomAndBonds[2],
		const ROMol &	mol )

wedgeBondsFromAtropisomers()

RDKIT_GRAPHMOL_EXPORT void RDKit::Atropisomers::wedgeBondsFromAtropisomers	(	const ROMol &	mol,
		const Conformer *	conf,
		std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &	wedgeBonds )