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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.MatchExpression that constrains target atoms by the structural environment encoded as a SMARTS substructure pattern. More...
Inheritance diagram for CDPL.Chem.AtomEnvironmentMatchExpression:Public Member Functions | |
| None | __init__ (MolecularGraph env_pattern, bool not_match) |
Constructs an AtomEnvironmentMatchExpression instance for the specified atom environment pattern and matching mode. More... | |
| Public Member Functions inherited from CDPL.Chem.AtomMatchExpression | |
| None | __init__ () |
Initializes the AtomMatchExpression instance. | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| bool | requiresAtomBondMapping () |
| Tells whether the expression must be reevaluated after a query to target atom/bond mapping candidate has been found. More... | |
| bool | __call__ (Atom query_atom, MolecularGraph query_molgraph, Atom target_atom, MolecularGraph target_molgraph, Base.Any aux_data) |
| Performs an evaluation of the expression for the given query and target objects. More... | |
| bool | __call__ (Atom query_atom, MolecularGraph query_molgraph, Atom target_atom, MolecularGraph target_molgraph, AtomBondMapping mapping, Base.Any aux_data) |
| Performs an evaluation of the expression for the given query and target objects under consideration of the provided candidate atom/bond mapping. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Chem.AtomMatchExpression | |
| objectID = property(getObjectID) | |
Chem.MatchExpression that constrains target atoms by the structural environment encoded as a SMARTS substructure pattern.
A target atom matches the expression when the supplied SMARTS environment pattern (anchored on the target atom) is found by an inner Chem.SubstructureSearch instance. The matching mode (match/not-match) is configurable.
| None CDPL.Chem.AtomEnvironmentMatchExpression.__init__ | ( | MolecularGraph | env_pattern, |
| bool | not_match | ||
| ) |
Constructs an AtomEnvironmentMatchExpression instance for the specified atom environment pattern and matching mode.
| env_pattern | A substructure search pattern that describes the required (or not desired) structural environment of matching target atoms. Note: The substructure pattern has to be formulated in a way that the first atom of the pattern molecule matches the target atoms. |
| not_match | Specifies whether the environment of a target atom actually has to match (True) or not match (False) the given query environment pattern. |
1.9.1