11 #ifndef RD_MOL_FILE_STEREOCHEM_H
12 #define RD_MOL_FILE_STEREOCHEM_H
29 const Bond *bond,
unsigned int fromAtomIdx,
const Conformer *conf);
pulls in the core RDKit functionality
class for representing a bond
BondDir
the bond's direction (for chirality)
RWMol is a molecule class that is intended to be edited.
#define RDKIT_FILEPARSERS_EXPORT
RDKIT_FILEPARSERS_EXPORT INT_MAP_INT pickBondsToWedge(const ROMol &mol)
RDKIT_FILEPARSERS_EXPORT void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
deprecated, please use MolOps::detectBondStereoChemistry instead
std::map< int, int > INT_MAP_INT
RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void ClearSingleBondDirFlags(ROMol &mol)
RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)
deprecated, please use MolOps::assignChiralTypesFromBondDirs instead