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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.TautomerizationRule implementation that enumerates tautomers obtained by a generic 1,3-hydrogen shift (a proton migrates between atoms separated by two bonds, with the corresponding single/double bond pattern flipping). More...
Inheritance diagram for CDPL.Chem.GenericHydrogen13ShiftTautomerization:Public Member Functions | |
| None | __init__ () |
| Constructs the rule and registers the underlying generic 1,3-H-shift substructure pattern. | |
| None | __init__ (GenericHydrogen13ShiftTautomerization rule) |
Initializes a copy of the GenericHydrogen13ShiftTautomerization instance rule. More... | |
| Public Member Functions inherited from CDPL.Chem.PatternBasedTautomerizationRule | |
| None | __init__ (int id) |
Initializes the PatternBasedTautomerizationRule instance. More... | |
| None | __init__ (PatternBasedTautomerizationRule rule) |
Constructs a copy of the PatternBasedTautomerizationRule instance rule. More... | |
| None | addTransformationPattern (MolecularGraph molgraph, object bond_chgs) |
| None | addExcludePattern (MolecularGraph molgraph) |
| Registers a rule exclude pattern. More... | |
| None | addExcludePatterns (PatternBasedTautomerizationRule rule) |
| Copies all exclude patterns of rule into this rule. More... | |
| None | clearExcludePatterns () |
| Removes all registered exclude patterns. | |
| PatternBasedTautomerizationRule | assign (PatternBasedTautomerizationRule rule) |
| Replaces the state of this rule by a copy of the state of rule. More... | |
| Public Member Functions inherited from CDPL.Chem.TautomerizationRule | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| int | getID () |
| Returns the rule's identifier (see Chem.TautomerizationType). More... | |
| bool | setup (MolecularGraph parent_molgraph) |
| Sets the parent molecular graph for which the rule is to enumerate tautomers. More... | |
| bool | generate (Molecule tautomer) |
| Generates the next tautomer. More... | |
| TautomerizationRule | clone () |
| Returns a deep copy of this rule instance. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Chem.TautomerizationRule | |
| objectID = property(getObjectID) | |
Chem.TautomerizationRule implementation that enumerates tautomers obtained by a generic 1,3-hydrogen shift (a proton migrates between atoms separated by two bonds, with the corresponding single/double bond pattern flipping).
| None CDPL.Chem.GenericHydrogen13ShiftTautomerization.__init__ | ( | GenericHydrogen13ShiftTautomerization | rule | ) |
Initializes a copy of the GenericHydrogen13ShiftTautomerization instance rule.
| rule | The GenericHydrogen13ShiftTautomerization instance to copy. |
1.9.1