Chem::MatchExpression that constrains reaction substructure matches by a required reactant-to-product atom mapping. More...

#include <ReactionAtomMappingMatchExpression.hpp>

Inheritance diagram for CDPL::Chem::ReactionAtomMappingMatchExpression:

Public Types
typedef std::shared_ptr< ReactionAtomMappingMatchExpression >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `ReactionAtomMappingMatchExpression` instances. More...

Public Types inherited from CDPL::Chem::MatchExpression< Reaction >
typedef std::shared_ptr< MatchExpression >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `MatchExpression` instances. More...

Public Member Functions
	ReactionAtomMappingMatchExpression (const AtomMapping::SharedPointer &atom_mapping)
	Constructs a `ReactionAtomMappingMatchExpression` instance for the specified reactant to product atom mapping. More...

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...

bool	requiresAtomBondMapping () const
	Returns `true` to indicate that the expression requires a query to target atom/bond mapping candidate for its evaluation. More...

Public Member Functions inherited from CDPL::Chem::MatchExpression< Reaction >
virtual	~MatchExpression ()
	Virtual Destructor. More...

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...

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...

Detailed Description

Chem::MatchExpression that constrains reaction substructure matches by a required reactant-to-product atom mapping.

The expression is evaluated by a reaction substructure search (RSSS) and requires that every reactant/product atom pair of the query atom mapping is mirrored by a corresponding pair of mapped atoms in the same atom class of the target reaction. Useful for enforcing role-preserving mappings such as those derived from Daylight SMIRKS reaction patterns.

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<ReactionAtomMappingMatchExpression> CDPL::Chem::ReactionAtomMappingMatchExpression::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated ReactionAtomMappingMatchExpression instances.

Constructor & Destructor Documentation

◆ ReactionAtomMappingMatchExpression()

CDPL::Chem::ReactionAtomMappingMatchExpression::ReactionAtomMappingMatchExpression ( const AtomMapping::SharedPointer & atom_mapping )

Constructs a ReactionAtomMappingMatchExpression instance for the specified reactant to product atom mapping.

Parameters

atom_mapping Specifies the reactant to product atom mapping constraint that has to be fulfilled by matching target reactions.

Member Function Documentation

◆ operator()()

bool CDPL::Chem::ReactionAtomMappingMatchExpression::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.

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

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.

◆ requiresAtomBondMapping()

bool CDPL::Chem::ReactionAtomMappingMatchExpression::requiresAtomBondMapping ( ) const

virtual

Returns true to indicate that the expression requires a query to target atom/bond mapping candidate for its evaluation.

Returns: true.

Reimplemented from CDPL::Chem::MatchExpression< Reaction >.

The documentation for this class was generated from the following file:

ReactionAtomMappingMatchExpression.hpp

Public Types

Public Member Functions