11 #ifndef _RD_MOL_FILE_STEREOCHEM_H_ 12 #define _RD_MOL_FILE_STEREOCHEM_H_ 24 const Conformer *conf);
pulls in the core RDKit functionality
void WedgeMolBonds(ROMol &mol, const Conformer *conf)
void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
Includes a bunch of functionality for handling Atom and Bond queries.
BondDir
the bond's direction (for chirality)
std::map< int, int > INT_MAP_INT
Bond::BondDir DetermineBondWedgeState(const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf)
INT_MAP_INT pickBondsToWedge(const ROMol &mol)
void ClearSingleBondDirFlags(ROMol &mol)
void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)