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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef RD_MOL_FILE_STEREOCHEM_H
12 #define RD_MOL_FILE_STEREOCHEM_H
19 const Conformer *conf);
22 const Conformer *conf);
25 const Conformer *conf);
29 const Bond *bond,
unsigned int fromAtomIdx,
const Conformer *conf);
31 const Bond *bond,
const INT_MAP_INT &wedgeBonds,
const Conformer *conf);
RDKIT_FILEPARSERS_EXPORT Bond::BondDir DetermineBondWedgeState(const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)
deprecated, please use MolOps::assignChiralTypesFromBondDirs instead
RDKIT_FILEPARSERS_EXPORT void WedgeBond(Bond *bond, unsigned int fromAtomIdx, const Conformer *conf)
RDKIT_FILEPARSERS_EXPORT void WedgeMolBonds(ROMol &mol, const Conformer *conf)
#define RDKIT_FILEPARSERS_EXPORT
RDKIT_FILEPARSERS_EXPORT INT_MAP_INT pickBondsToWedge(const ROMol &mol)
RDKIT_FILEPARSERS_EXPORT void ClearSingleBondDirFlags(ROMol &mol)
pulls in the core RDKit functionality
RDKIT_FILEPARSERS_EXPORT void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
deprecated, please use MolOps::detectBondStereoChemistry instead
std::map< int, int > INT_MAP_INT
BondDir
the bond's direction (for chirality)