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RDKIT_GRAPHMOL_EXPORT void | setAllowNontetrahedralChirality (bool val) |
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RDKIT_GRAPHMOL_EXPORT bool | getAllowNontetrahedralChirality () |
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RDKIT_GRAPHMOL_EXPORT void | setUseLegacyStereoPerception (bool val) |
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RDKIT_GRAPHMOL_EXPORT bool | getUseLegacyStereoPerception () |
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RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > | findPotentialStereo (ROMol &mol, bool cleanIt, bool flagPossible=true) |
| identifies potential stereoatoms and stereobonds in a molecule
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RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > | findPotentialStereo (const ROMol &mol) |
| overload
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RDKIT_GRAPHMOL_EXPORT void | cleanupStereoGroups (ROMol &mol) |
| removes atoms without specified chirality from stereo groups
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RDKIT_GRAPHMOL_EXPORT void | assignLegacyCIPLabels (ROMol &mol, bool flagPossibleStereoCenters=false) |
| calls the approximate legacy code for assigning CIP labels
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RDKIT_GRAPHMOL_EXPORT INT_VECT | findStereoAtoms (const Bond *bond) |
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RDKIT_GRAPHMOL_EXPORT std::ostream & | operator<< (std::ostream &oss, const StereoSpecified &s) |
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RDKIT_GRAPHMOL_EXPORT std::ostream & | operator<< (std::ostream &oss, const StereoType &s) |
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RDKIT_GRAPHMOL_EXPORT INT_MAP_INT | pickBondsToWedge (const ROMol &mol, const BondWedgingParameters *params=nullptr) |
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RDKIT_GRAPHMOL_EXPORT void | wedgeMolBonds (ROMol &mol, const Conformer *conf=nullptr, const BondWedgingParameters *params=nullptr) |
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RDKIT_GRAPHMOL_EXPORT void | wedgeBond (Bond *bond, unsigned int fromAtomIdx, const Conformer *conf) |
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RDKIT_GRAPHMOL_EXPORT bool | canBeStereoBond (const Bond *bond) |
| Returns whether or not a bond is a candidate for bond stereo.
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RDKIT_GRAPHMOL_EXPORT bool | shouldBeACrossedBond (const Bond *bond) |
| Returns true for double bonds which should be shown as a crossed bonds.
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RDKIT_GRAPHMOL_EXPORT void | reapplyMolBlockWedging (ROMol &mol) |
| Clears existing bond wedging and forces use of atom wedging from MolBlock.
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RDKIT_GRAPHMOL_EXPORT void | clearMolBlockWedgingInfo (ROMol &mol) |
| Remove MolBlock bond wedging information from molecule.
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RDKIT_GRAPHMOL_EXPORT void | invertMolBlockWedgingInfo (ROMol &mol) |
| Invert bond wedging information read from a mol block (if present).
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RDKIT_GRAPHMOL_EXPORT bool | hasNonTetrahedralStereo (const Atom *center) |
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RDKIT_GRAPHMOL_EXPORT Bond * | getChiralAcrossBond (const Atom *center, const Bond *qry) |
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RDKIT_GRAPHMOL_EXPORT Bond * | getChiralAcrossBond (const Atom *center, const Atom *qry) |
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RDKIT_GRAPHMOL_EXPORT Atom * | getChiralAcrossAtom (const Atom *center, const Bond *qry) |
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RDKIT_GRAPHMOL_EXPORT Atom * | getChiralAcrossAtom (const Atom *center, const Atom *qry) |
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RDKIT_GRAPHMOL_EXPORT Bond * | getTrigonalBipyramidalAxialBond (const Atom *center, int which=0) |
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RDKIT_GRAPHMOL_EXPORT Atom * | getTrigonalBipyramidalAxialAtom (const Atom *center, int which=0) |
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RDKIT_GRAPHMOL_EXPORT int | isTrigonalBipyramidalAxialBond (const Atom *center, const Bond *qry) |
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RDKIT_GRAPHMOL_EXPORT int | isTrigonalBipyramidalAxialAtom (const Atom *center, const Atom *qry) |
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RDKIT_GRAPHMOL_EXPORT double | getIdealAngleBetweenLigands (const Atom *center, const Atom *lig1, const Atom *lig2) |
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RDKIT_GRAPHMOL_EXPORT unsigned int | getChiralPermutation (const Atom *center, const INT_LIST &probe) |
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