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RDKIT_GRAPHMOL_EXPORT void | RDKit::Chirality::setAllowNontetrahedralChirality (bool val) |
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RDKIT_GRAPHMOL_EXPORT bool | RDKit::Chirality::getAllowNontetrahedralChirality () |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Chirality::setUseLegacyStereoPerception (bool val) |
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RDKIT_GRAPHMOL_EXPORT bool | RDKit::Chirality::getUseLegacyStereoPerception () |
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RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > | RDKit::Chirality::findPotentialStereo (ROMol &mol, bool cleanIt, bool flagPossible=true) |
| identifies potential stereoatoms and stereobonds in a molecule More...
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RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > | RDKit::Chirality::findPotentialStereo (const ROMol &mol) |
| overload More...
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Chirality::cleanupStereoGroups (ROMol &mol) |
| removes atoms without specified chirality from stereo groups More...
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Chirality::assignLegacyCIPLabels (ROMol &mol, bool flagPossibleStereoCenters=false) |
| calls the approximate legacy code for assigning CIP labels More...
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RDKIT_GRAPHMOL_EXPORT INT_VECT | RDKit::Chirality::findStereoAtoms (const Bond *bond) |
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RDKIT_GRAPHMOL_EXPORT std::ostream & | RDKit::Chirality::operator<< (std::ostream &oss, const StereoSpecified &s) |
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RDKIT_GRAPHMOL_EXPORT std::ostream & | RDKit::Chirality::operator<< (std::ostream &oss, const StereoType &s) |
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RDKIT_GRAPHMOL_EXPORT Bond::BondDir | RDKit::Chirality::detail::determineBondWedgeState (const Bond *bond, unsigned int fromAtomIdx, const Conformer *conf) |
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RDKIT_GRAPHMOL_EXPORT Bond::BondDir | RDKit::Chirality::detail::determineBondWedgeState (const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf) |
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RDKIT_GRAPHMOL_EXPORT std::pair< bool, INT_VECT > | RDKit::Chirality::detail::countChiralNbrs (const ROMol &mol, int noNbrs) |
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RDKIT_GRAPHMOL_EXPORT int | RDKit::Chirality::detail::pickBondToWedge (const Atom *atom, const ROMol &mol, const INT_VECT &nChiralNbrs, const INT_MAP_INT &resSoFar, int noNbrs) |
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RDKIT_GRAPHMOL_EXPORT INT_MAP_INT | RDKit::Chirality::pickBondsToWedge (const ROMol &mol, const BondWedgingParameters *params=nullptr) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Chirality::wedgeMolBonds (ROMol &mol, const Conformer *conf=nullptr, const BondWedgingParameters *params=nullptr) |
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RDKIT_GRAPHMOL_EXPORT void | RDKit::Chirality::wedgeBond (Bond *bond, unsigned int fromAtomIdx, const Conformer *conf) |
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RDKIT_GRAPHMOL_EXPORT bool | RDKit::Chirality::hasNonTetrahedralStereo (const Atom *center) |
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RDKIT_GRAPHMOL_EXPORT Bond * | RDKit::Chirality::getChiralAcrossBond (const Atom *center, const Bond *qry) |
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RDKIT_GRAPHMOL_EXPORT Bond * | RDKit::Chirality::getChiralAcrossBond (const Atom *center, const Atom *qry) |
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RDKIT_GRAPHMOL_EXPORT Atom * | RDKit::Chirality::getChiralAcrossAtom (const Atom *center, const Bond *qry) |
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RDKIT_GRAPHMOL_EXPORT Atom * | RDKit::Chirality::getChiralAcrossAtom (const Atom *center, const Atom *qry) |
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RDKIT_GRAPHMOL_EXPORT Bond * | RDKit::Chirality::getTrigonalBipyramidalAxialBond (const Atom *center, int which=0) |
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RDKIT_GRAPHMOL_EXPORT Atom * | RDKit::Chirality::getTrigonalBipyramidalAxialAtom (const Atom *center, int which=0) |
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RDKIT_GRAPHMOL_EXPORT int | RDKit::Chirality::isTrigonalBipyramidalAxialBond (const Atom *center, const Bond *qry) |
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RDKIT_GRAPHMOL_EXPORT int | RDKit::Chirality::isTrigonalBipyramidalAxialAtom (const Atom *center, const Atom *qry) |
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RDKIT_GRAPHMOL_EXPORT double | RDKit::Chirality::getIdealAngleBetweenLigands (const Atom *center, const Atom *lig1, const Atom *lig2) |
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RDKIT_GRAPHMOL_EXPORT unsigned int | RDKit::Chirality::getChiralPermutation (const Atom *center, const INT_LIST &probe) |
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