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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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Match pattern-based implementation of the Chem.TautomerizationRule interface. More...
Inheritance diagram for CDPL.Chem.PatternBasedTautomerizationRule:Classes | |
| class | BondOrderChange |
| Encodes a single bond-order change between two pattern atoms applied when the parent transformation pattern matches. More... | |
Public Member Functions | |
| 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 | |
| None | __init__ () |
Initializes the TautomerizationRule instance. | |
| 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) | |
Match pattern-based implementation of the Chem.TautomerizationRule interface.
The rule is configured with a set of transformation patterns describing the source substructure together with per-atom pair bond order changes that apply when the pattern matches plus optional exclude patterns (substructures that, when present, suppress the application of the rule). The setup() / generate() pair from the base class then enumerates the tautomers reachable from the parent molecular graph by applying the configured transformations.
| None CDPL.Chem.PatternBasedTautomerizationRule.__init__ | ( | int | id | ) |
Initializes the PatternBasedTautomerizationRule instance.
| id |
| None CDPL.Chem.PatternBasedTautomerizationRule.__init__ | ( | PatternBasedTautomerizationRule | rule | ) |
Constructs a copy of the PatternBasedTautomerizationRule instance rule.
| rule | The PatternBasedTautomerizationRule to copy. |
| None CDPL.Chem.PatternBasedTautomerizationRule.addTransformationPattern | ( | MolecularGraph | molgraph, |
| object | bond_chgs | ||
| ) |
| molgraph | |
| bond_chgs |
| None CDPL.Chem.PatternBasedTautomerizationRule.addExcludePattern | ( | MolecularGraph | molgraph | ) |
Registers a rule exclude pattern.
When this substructure is present in the parent molecular graph then the matching transformation will not be applied.
| molgraph | The exclude pattern. |
| None CDPL.Chem.PatternBasedTautomerizationRule.addExcludePatterns | ( | PatternBasedTautomerizationRule | rule | ) |
Copies all exclude patterns of rule into this rule.
| rule | The source rule whose exclude patterns are copied. |
| PatternBasedTautomerizationRule CDPL.Chem.PatternBasedTautomerizationRule.assign | ( | PatternBasedTautomerizationRule | rule | ) |
Replaces the state of this rule by a copy of the state of rule.
| rule | The source PatternBasedTautomerizationRule. |
1.9.1