MolecularGraphComponentGroupingMatchExpression.
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#include <MolecularGraphComponentGroupingMatchExpression.hpp>
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| MolecularGraphComponentGroupingMatchExpression (const FragmentList::SharedPointer &comp_grouping) |
| Constructs a MolecularGraphComponentGroupingMatchExpression instance for the specified component-level grouping. More...
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| MolecularGraphComponentGroupingMatchExpression (const MolecularGraphComponentGroupingMatchExpression &rhs) |
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bool | operator() (const MolecularGraph &query_molgraph, const MolecularGraph &target_molgraph, const AtomBondMapping &mapping, const Base::Any &aux_data) const |
| Checks whether the provided query to target atom/bond mapping candidate statisfies the component-level grouping constraints specified in the constructor. More...
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bool | requiresAtomBondMapping () const |
| Returns true to indicate that the expression requires a query to target atom/bond mapping candidate for its evaluation. More...
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MolecularGraphComponentGroupingMatchExpression & | operator= (const MolecularGraphComponentGroupingMatchExpression &rhs) |
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virtual | ~MatchExpression () |
| Virtual Destructor. More...
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virtual bool | operator() (const MolecularGraph &query_obj1, const void &query_obj2, const MolecularGraph &target_obj1, const void &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 MolecularGraph &query_obj1, const void &query_obj2, const MolecularGraph &target_obj1, const void &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 MolecularGraphComponentGroupingMatchExpression
instances.
◆ MolecularGraphComponentGroupingMatchExpression() [1/2]
CDPL::Chem::MolecularGraphComponentGroupingMatchExpression::MolecularGraphComponentGroupingMatchExpression |
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const FragmentList::SharedPointer & |
comp_grouping | ) |
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Constructs a MolecularGraphComponentGroupingMatchExpression
instance for the specified component-level grouping.
- Parameters
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comp_grouping | Specifies the component-level grouping constraints that have to be fulfilled by matching target molecuar graphs. |
◆ MolecularGraphComponentGroupingMatchExpression() [2/2]
◆ operator()()
Checks whether the provided query to target atom/bond mapping candidate statisfies the component-level grouping constraints specified in the constructor.
Component-level grouping constraints are specified as a list of Chem::Fragment objects (see constructor argument comp_grouping). The expression evaluates to true
only if for each of the specified fragments the provided query to target atom/bond mapping candidate is able to satisfy the following conditions: All query molecular graph atoms stored in a given Chem::Fragment object must map to atoms that are part of the same component of the target molecular graph. Query atoms in different Chem::Fragment objects must also map to atoms in different target molecular graph components. If the provided mapping candidate fails to fulfill one of these requirements, the expression evaluates to false
.
- Parameters
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query_molgraph | The query molecular graph. |
target_molgraph | The target molecular graph. |
mapping | The current query to target atom/bond mapping candidate. |
aux_data | Auxiliary information for expression evaluation (ignored). |
- Returns
true
if the provided query to target atom mapping fulfills the component-level grouping constraints, and false
otherwise.
- Note
- If invalid component-level grouping constraints have been specified (null pointer or empty fragment list), the expression will always evaluate to
true
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◆ requiresAtomBondMapping()
bool CDPL::Chem::MolecularGraphComponentGroupingMatchExpression::requiresAtomBondMapping |
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const |
Returns true
to indicate that the expression requires a query to target atom/bond mapping candidate for its evaluation.
- Returns
true
.
◆ operator=()
The documentation for this class was generated from the following file: