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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Chem.TautomerGenerator preconfigured with the standard CDPKit tautomerization rules. More...
Inheritance diagram for CDPL.Chem.DefaultTautomerGenerator:Public Member Functions | |
| None | __init__ () |
Constructs the DefaultTautomerGenerator instance and registers the standard set of tautomerization rules. | |
| None | __init__ (DefaultTautomerGenerator gen) |
Initializes a copy of the DefaultTautomerGenerator instance gen. More... | |
| Public Member Functions inherited from CDPL.Chem.TautomerGenerator | |
| None | __init__ (TautomerGenerator gen) |
Constructs a copy of the TautomerGenerator instance gen. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | addTautomerizationRule (TautomerizationRule rule) |
| Registers a new tautomerization rule. More... | |
| None | removeTautomerizationRule (int idx) |
| Removes the registered tautomerization rule at index idx. More... | |
| TautomerizationRule | getTautomerizationRule (int idx) |
| Returns the registered tautomerization rule at index idx. More... | |
| int | getNumTautomerizationRules () |
| Returns the number of registered tautomerization rules. More... | |
| None | setCallbackFunction (BoolMolecularGraphFunctor func) |
| Sets the callback invoked for every accepted output tautomer. More... | |
| BoolMolecularGraphFunctor | getCallbackFunction () |
| Returns the currently configured callback. More... | |
| None | setMode (Mode mode) |
| Sets the tautomer duplicate filtering mode. More... | |
| Mode | getMode () |
| Returns the currently configured tautomer duplicate filtering mode. More... | |
| None | regardStereochemistry (bool regard) |
| Specifies whether atom/bond stereochemistry shall be regarded by the tautomer duplicate detection algorithm. More... | |
| bool | stereochemistryRegarded () |
| Tells whether atom/bond stereochemistry is regarded by the tautomer duplicate detection algorithm. More... | |
| None | regardIsotopes (bool regard) |
| Specifies whether atom isotope information shall be regarded by the tautomer duplicate detection algorithm. More... | |
| bool | isotopesRegarded () |
| Tells whether atom isotope information is regarded by the tautomer duplicate detection algorithm. More... | |
| bool | coordinates2DCleared () |
| Tells whether 2D atom coordinates are cleared from the generated tautomers. More... | |
| bool | coordinates3DCleared () |
| Tells whether 3D atom coordinates are cleared from the generated tautomers. More... | |
| None | removeResonanceDuplicates (bool remove) |
| Specifies whether tautomers that differ only by resonance (no atom-connectivity change) shall be filtered out. More... | |
| bool | resonanceDuplicatesRemoved () |
| Tells whether resonance-only duplicates are filtered out. More... | |
| None | setCustomSetupFunction (VoidMolecularGraphFunctor func) |
| Sets the optional setup function invoked on the generated tautomers. More... | |
| None | generate (MolecularGraph molgraph) |
| Enumerates the tautomers of molgraph and reports each accepted one to the registered callback. More... | |
| TautomerGenerator | assign (TautomerGenerator gen) |
| Replaces the state of this generator by a copy of the state of gen. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Chem.TautomerGenerator | |
| objectID = property(getObjectID) | |
| clearCoordinates2D = property(coordinates2DCleared, clearCoordinates2D) | |
| clearCoordinates3D = property(coordinates3DCleared, clearCoordinates3D) | |
| callbackFunction = property(getCallbackFunction, setCallbackFunction) | |
| mode = property(getMode, setMode) | |
| regStereo = property(stereochemistryRegarded, regardStereochemistry) | |
| regIsotopes = property(isotopesRegarded, regardIsotopes) | |
| remResonanceDuplicates = property(resonanceDuplicatesRemoved, removeResonanceDuplicates) | |
| numTautomerizationRules = property(getNumTautomerizationRules) | |
Chem.TautomerGenerator preconfigured with the standard CDPKit tautomerization rules.
DefaultTautomerGenerator registers the following rules on construction (in order): Chem.GenericHydrogen13ShiftTautomerization, Chem.GenericHydrogen15ShiftTautomerization, Chem.KeteneYnolTautomerization, Chem.PhosphinicAcidTautomerization, Chem.SulfenicAcidTautomerization, and Chem.ConjugatedRingBondPatternSwitching.
| None CDPL.Chem.DefaultTautomerGenerator.__init__ | ( | DefaultTautomerGenerator | gen | ) |
Initializes a copy of the DefaultTautomerGenerator instance gen.
| gen | The DefaultTautomerGenerator instance to copy. |
1.9.1