MolFileStereochem.h File Reference

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

Go to the source code of this file.

Classes
struct	RDKit::StereoBondThresholds

Namespaces
namespace	RDKit
	Std stuff.

Functions
RDKIT_FILEPARSERS_EXPORT void	RDKit::DetectAtomStereoChemistry (RWMol &mol, const Conformer *conf)
	deprecated, please use MolOps::assignChiralTypesFromBondDirs instead
RDKIT_FILEPARSERS_EXPORT void	RDKit::DetectBondStereoChemistry (ROMol &mol, const Conformer *conf)
	deprecated, please use MolOps::detectBondStereoChemistry instead
RDKIT_FILEPARSERS_EXPORT void	RDKit::WedgeMolBonds (ROMol &mol, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void	RDKit::WedgeBond (Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void	RDKit::addWavyBondsForStereoAny (ROMol &mol, bool clearDoubleBondFlags=true, unsigned addWhenImpossible=StereoBondThresholds::DBL_BOND_NO_STEREO)
	set wavy bonds around double bonds with STEREOANY stereo
RDKIT_FILEPARSERS_EXPORT void	RDKit::ClearSingleBondDirFlags (ROMol &mol)
RDKIT_FILEPARSERS_EXPORT Bond::BondDir	RDKit::DetermineBondWedgeState (const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT Bond::BondDir	RDKit::DetermineBondWedgeState (const Bond *bond, const std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &wedgeBonds, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void	RDKit::reapplyMolBlockWedging (ROMol &mol)
RDKIT_FILEPARSERS_EXPORT void	RDKit::clearMolBlockWedgingInfo (ROMol &mol)
RDKIT_FILEPARSERS_EXPORT void	RDKit::invertMolBlockWedgingInfo (ROMol &mol)
RDKIT_FILEPARSERS_EXPORT void	RDKit::markUnspecifiedStereoAsUnknown (ROMol &mol, int confId=-1)
RDKIT_FILEPARSERS_EXPORT void	RDKit::translateChiralFlagToStereoGroups (ROMol &mol, StereoGroupType zeroFlagGroupType=StereoGroupType::STEREO_AND)