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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.BondMatchExpression implementation that constrains target bonds by their stereo configuration relative to a query bond. More...
Inheritance diagram for CDPL.Chem.BondConfigurationMatchExpression:Public Member Functions | |
| None | __init__ (BondConfigurationMatchExpression expr) |
Contructs a copy of the BondConfigurationMatchExpression instance expr. More... | |
| None | __init__ (StereoDescriptor query_stereo_descr, Bond query_bond, bool not_match, bool allow_part_maps) |
Constructs the BondConfigurationMatchExpression instance for the specified matching logic and cis/trans bond configuration constraints. More... | |
| Public Member Functions inherited from CDPL.Chem.BondMatchExpression | |
| None | __init__ () |
Contructs the BondMatchExpression 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__ (Bond query_bond, MolecularGraph query_molgraph, Bond target_bond, MolecularGraph target_molgraph, Base.Any aux_data) |
| Performs an evaluation of the expression for the given query and target objects. More... | |
| bool | __call__ (Bond query_bond, MolecularGraph query_molgraph, Bond target_bond, 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.BondMatchExpression | |
| objectID = property(getObjectID) | |
Chem.BondMatchExpression implementation that constrains target bonds by their stereo configuration relative to a query bond.
The expression evaluates the target bond's cis/trans stereo configuration (as defined by its stereo descriptor) against the configuration constraint flags derived from the query bond's descriptor. The matching logic (match/not-match) and partial mapping tolerance are configurable.
| None CDPL.Chem.BondConfigurationMatchExpression.__init__ | ( | BondConfigurationMatchExpression | expr | ) |
Contructs a copy of the BondConfigurationMatchExpression instance expr.
| expr | The BondConfigurationMatchExpression instance to copy. |
| None CDPL.Chem.BondConfigurationMatchExpression.__init__ | ( | StereoDescriptor | query_stereo_descr, |
| Bond | query_bond, | ||
| bool | not_match, | ||
| bool | allow_part_maps | ||
| ) |
Constructs the BondConfigurationMatchExpression instance for the specified matching logic and cis/trans bond configuration constraints.
| query_stereo_descr | The descriptor instance specifying the query bond's cis/trans configuration reference atoms and associated configuration constraints on matching target bonds. |
| query_bond | The bond for which this BondConfigurationMatchExpression instance gets constructed. |
| not_match | Specifies whether the configuration of a target bond actually has to match (True) or not match (False) the query configuration constraints. |
| allow_part_maps | Specifies whether or not a target bond 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 mapping may not be complete. |
1.9.1