RDKit
Open-source cheminformatics and machine learning.
MolFileStereochem.h File Reference

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Namespaces

 RDKit
 Std stuff.
 

Functions

RDKIT_FILEPARSERS_EXPORT void RDKit::DetectAtomStereoChemistry (RWMol &mol, const Conformer *conf)
 
RDKIT_FILEPARSERS_EXPORT void RDKit::DetectBondStereoChemistry (ROMol &mol, const Conformer *conf)
 deprecated, please use MolOps::detectBondStereoChemistry instead More...
 
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 INT_MAP_INT RDKit::pickBondsToWedge (const ROMol &mol)
 
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 INT_MAP_INT &wedgeBonds, const Conformer *conf)