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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.AtomMatchExpression implementation that constrains target atoms by their stereo configuration relative to a query atom. More...
Inheritance diagram for CDPL.Chem.AtomConfigurationMatchExpression:Public Member Functions | |
| None | __init__ (AtomConfigurationMatchExpression expr) |
Contructs a copy of the AtomConfigurationMatchExpression instance expr. More... | |
| None | __init__ (StereoDescriptor query_stereo_descr, Atom query_atom, bool not_match, bool allow_part_maps) |
Constructs the AtomConfigurationMatchExpression instance for the specified matching logic and stereo configuration constraints. More... | |
| Public Member Functions inherited from CDPL.Chem.AtomMatchExpression | |
| None | __init__ () |
Contructs 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.AtomMatchExpression implementation that constrains target atoms by their stereo configuration relative to a query atom.
The expression evaluates the target atom's stereo configuration (as defined by its stereo descriptor) against the configuration constraint flags derived from the query atom's descriptor. The matching logic (match/not-match) and partial mapping tolerance are configurable.
| None CDPL.Chem.AtomConfigurationMatchExpression.__init__ | ( | AtomConfigurationMatchExpression | expr | ) |
Contructs a copy of the AtomConfigurationMatchExpression instance expr.
| expr | The AtomConfigurationMatchExpression instance to copy. |
| None CDPL.Chem.AtomConfigurationMatchExpression.__init__ | ( | StereoDescriptor | query_stereo_descr, |
| Atom | query_atom, | ||
| bool | not_match, | ||
| bool | allow_part_maps | ||
| ) |
Constructs the AtomConfigurationMatchExpression instance for the specified matching logic and stereo configuration constraints.
| query_stereo_descr | The descriptor instance specifying the query atom's stereo configuration reference atoms and associated configuration constraints on matching target atoms. |
| query_atom | The atom for which this AtomConfigurationMatchExpression instance gets constructed. |
| not_match | Specifies whether the stereo configuration of a target atom actually has to match (True) or not match (False) the query configuration constraints. |
| allow_part_maps | Specifies whether or not a target atom that has an incomplete query to target neighbor atom/bond mapping shall be considered to match the query configuration constraints. This is important for maximum common substructure searches where the provided query to target atom mapping may not be complete. |
1.9.1