11#ifndef RD_MOL_FILE_STEREOCHEM_H
12#define RD_MOL_FILE_STEREOCHEM_H
30 const static unsigned DBL_BOND_NO_STEREO =
32 const static unsigned DBL_BOND_SPECIFIED_STEREO =
34 const static unsigned CHIRAL_ATOM =
36 const static unsigned DIRECTION_SET =
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 void markUnspecifiedStereoAsUnknown(ROMol &mol, int confId=-1)
RDKIT_FILEPARSERS_EXPORT void translateChiralFlagToStereoGroups(ROMol &mol, StereoGroupType zeroFlagGroupType=StereoGroupType::STEREO_AND)
RDKIT_FILEPARSERS_EXPORT void invertMolBlockWedgingInfo(ROMol &mol)
RDKIT_FILEPARSERS_EXPORT INT_MAP_INT pickBondsToWedge(const ROMol &mol)
bool rdvalue_is(const RDValue_cast_t)
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 clearMolBlockWedgingInfo(ROMol &mol)
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 reapplyMolBlockWedging(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
RDKIT_FILEPARSERS_EXPORT void addWavyBondsForStereoAny(ROMol &mol, bool clearDoubleBondFlags=true, unsigned addWhenImpossible=StereoBondThresholds::DBL_BOND_NO_STEREO)
set wavy bonds around double bonds with STEREOANY stereo
static const unsigned DBL_BOND_NO_STEREO
neighboring double bond without stereo info