ReactionAtomMappingMatchExpression.
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#include <ReactionAtomMappingMatchExpression.hpp>
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| ReactionAtomMappingMatchExpression (const AtomMapping::SharedPointer &atom_mapping) |
| Constructs a ReactionAtomMappingMatchExpression instance for the specified reactant to product atom mapping. More...
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bool | operator() (const Reaction &query_rxn, const Reaction &target_rxn, const AtomBondMapping &mapping, const Base::Any &matched_rxn_roles) const |
| Checks whether the reactant to product atom mapping of the target reaction matches the query atom mapping 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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virtual | ~MatchExpression () |
| Virtual Destructor. More...
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virtual bool | operator() (const Reaction &query_obj1, const void &query_obj2, const Reaction &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 Reaction &query_obj1, const void &query_obj2, const Reaction &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 ReactionAtomMappingMatchExpression
instances.
◆ ReactionAtomMappingMatchExpression()
CDPL::Chem::ReactionAtomMappingMatchExpression::ReactionAtomMappingMatchExpression |
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const AtomMapping::SharedPointer & |
atom_mapping | ) |
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Constructs a ReactionAtomMappingMatchExpression
instance for the specified reactant to product atom mapping.
- Parameters
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atom_mapping | Specifies the reactant to product atom mapping constraint that has to be fulfilled by matching target reactions. |
◆ operator()()
Checks whether the reactant to product atom mapping of the target reaction matches the query atom mapping specified in the constructor.
The query reactant to product atom mapping that was specified at construction time (see constructor) restricts the allowed correspondences between reactant and product atoms of the evaluated target reaction. The atom mapping of the target reaction is considered to match the query mapping only if each reactant/product atom pair of the query mapping matches a pair of target reactant/product atoms that belong to the same atom class (according to the target reaction's atom mapping retrieved from the property Chem::ReactionProperty::ATOM_MAPPING). If the mapping of a query reactant atom is not unique (i.e. maps to multiple product atoms of the same class), then the target reaction has to match only one of the specified mappings for that query atom.
- Parameters
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query_rxn | The query reaction . |
target_rxn | The checked target reaction. |
mapping | The current query to target atom/bond mapping candidate. |
matched_rxn_roles | Holds a bitwise OR combination of the flags defined in namespace Chem::ReactionRole specifying the reaction roles that were considered in the performed reaction substructure search. |
- Returns
true
if the reactant to product atom mapping of the target reaction matches the query atom mapping, and false
otherwise.
- Note
- If an invalid query reactant to product atom mapping has been specified (null pointer or empty mapping) or the reaction substructure matching is incomplete (the RSSS did not consider both the reactants and products of the query reaction - see argument matched_rxn_roles), the expression will evaluate to
true
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◆ requiresAtomBondMapping()
bool CDPL::Chem::ReactionAtomMappingMatchExpression::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
.
The documentation for this class was generated from the following file: