AtomEnvironmentMatchExpression.
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#include <AtomEnvironmentMatchExpression.hpp>
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| AtomEnvironmentMatchExpression (const MolecularGraph::SharedPointer &env_pattern, bool not_match) |
| Constructs an AtomEnvironmentMatchExpression instance for the specified atom environment pattern and matching mode. More...
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bool | operator() (const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const Base::Any &aux_data) const |
| Checks whether the structural environment of target_atom matches (or does not match) the query environment pattern specified in the constructor. More...
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virtual | ~MatchExpression () |
| Virtual Destructor. More...
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virtual bool | operator() (const Atom &query_obj1, const MolecularGraph &query_obj2, const Atom &target_obj1, const MolecularGraph &target_obj2, const Base::Any &aux_data) const |
| Performs an evaluation of the expression for the given query and target objects. More...
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virtual bool | operator() (const Atom &query_obj1, const MolecularGraph &query_obj2, const Atom &target_obj1, const MolecularGraph &target_obj2, const AtomBondMapping &mapping, const Base::Any &aux_data) const |
| Performs an evaluation of the expression for the given query and target objects under consideration of the provided candidate atom/bond mapping. More...
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virtual bool | requiresAtomBondMapping () const |
| Tells whether the expression must be reevaluated after a query to target atom/bond mapping candidate has been found. More...
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◆ SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomEnvironmentMatchExpression
instances.
◆ AtomEnvironmentMatchExpression()
Constructs an AtomEnvironmentMatchExpression
instance for the specified atom environment pattern and matching mode.
- Parameters
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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. |
◆ operator()()
Checks whether the structural environment of target_atom matches (or does not match) the query environment pattern specified in the constructor.
- Parameters
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query_atom | The query atom (ignored). |
query_molgraph | The molecular graph containing the query atom (ignored). |
target_atom | The checked target atom. |
target_molgraph | The molecular graph containing the target atom. |
aux_data | Auxiliary information for expression evaluation (ignored). |
- Returns
- If the matching mode is 'not match' (see constructor), the method returns
false
if the structural environment of the target atom matches the query environment pattern, and true
if the pattern is not matched. Otherwise, true
is returned if the atom environments match, and false
if they do not.
- Note
- If an invalid query environment pattern has been specified (null pointer or the atom count is zero), the method will always return
true
- irrespective of matching mode and target atom environment.
The documentation for this class was generated from the following file: