Atropisomers.h File Reference

#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Chirality.h>
#include <string>
#include <stdexcept>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::Atropisomers

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

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