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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | StereoInfo |
Enumerations | |
enum class | StereoType { Unspecified , Atom_Tetrahedral , Bond_Double , Bond_Cumulene_Even , Bond_Atropisomer } |
enum class | StereoDescriptor { None , Tet_CW , Tet_CCW , Bond_Cis , Bond_Trans } |
enum class | StereoSpecified { Unspecified , Specified , Unknown } |
Functions | |
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > | findPotentialStereo (ROMol &mol, bool cleanIt, bool flagPossible=true) |
identifies potential stereoatoms and stereobonds in a molecule More... | |
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > | findPotentialStereo (const ROMol &mol) |
overload More... | |
RDKIT_GRAPHMOL_EXPORT void | cleanupStereoGroups (ROMol &mol) |
removes atoms without specified chirality from stereo groups More... | |
RDKIT_GRAPHMOL_EXPORT INT_VECT | findStereoAtoms (const Bond *bond) |
Variables | |
constexpr unsigned int | minRingSizeForDoubleBondStereo = 8 |
double bond stereo will be ignored/removed for rings smaller than this: More... | |
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Enumerator | |
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None | |
Tet_CW | |
Tet_CCW | |
Bond_Cis | |
Bond_Trans |
Definition at line 72 of file Chirality.h.
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strong |
Enumerator | |
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Unspecified | |
Specified | |
Unknown |
Definition at line 74 of file Chirality.h.
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strong |
Enumerator | |
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Unspecified | |
Atom_Tetrahedral | |
Bond_Double | |
Bond_Cumulene_Even | |
Bond_Atropisomer |
Definition at line 64 of file Chirality.h.
RDKIT_GRAPHMOL_EXPORT void RDKit::Chirality::cleanupStereoGroups | ( | ROMol & | mol | ) |
removes atoms without specified chirality from stereo groups
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > RDKit::Chirality::findPotentialStereo | ( | const ROMol & | mol | ) |
overload
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > RDKit::Chirality::findPotentialStereo | ( | ROMol & | mol, |
bool | cleanIt, | ||
bool | flagPossible = true |
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identifies potential stereoatoms and stereobonds in a molecule
Note that this function is still somewhat experimental and the API and results may change in a future release.
mol | the molecule to look for stereo in |
cleanIt | remove chirality/stereo specifications from atoms/bonds that cannot be chiral/stereo |
RDKIT_GRAPHMOL_EXPORT INT_VECT RDKit::Chirality::findStereoAtoms | ( | const Bond * | bond | ) |
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constexpr |
double bond stereo will be ignored/removed for rings smaller than this:
Definition at line 29 of file Chirality.h.