Chem::MatchExpression that constrains reaction substructure matches by the query's component-level groupings (typically derived from the parenthesization of a Daylight SMARTS [SMARTS] pattern). More...

#include <ReactionComponentGroupingMatchExpression.hpp>

Inheritance diagram for CDPL::Chem::ReactionComponentGroupingMatchExpression:

Public Types
typedef std::shared_ptr< ReactionComponentGroupingMatchExpression >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `ReactionComponentGroupingMatchExpression` 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
	ReactionComponentGroupingMatchExpression (const FragmentList::SharedPointer &comp_grouping)
	Constructs a `ReactionComponentGroupingMatchExpression` instance for the specified component-level grouping. More...

	ReactionComponentGroupingMatchExpression (const ReactionComponentGroupingMatchExpression &rhs)
	Copy-constructs the expression from rhs (the per-evaluation working storage is left in an unspecified empty state). More...

bool	operator() (const Reaction &query_rxn, const Reaction &target_rxn, 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...

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

ReactionComponentGroupingMatchExpression &	operator= (const ReactionComponentGroupingMatchExpression &rhs)
	Copy-assigns the component-level grouping constraints from rhs. 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 the query's component-level groupings (typically derived from the parenthesization of a Daylight SMARTS [SMARTS] pattern).

Required component groupings are passed as a Chem::FragmentList: query atoms inside the same fragment must map to a single target component, and query atoms in different fragments must map to different target components.

See also: [SMARTS]

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ ReactionComponentGroupingMatchExpression() [1/2]

CDPL::Chem::ReactionComponentGroupingMatchExpression::ReactionComponentGroupingMatchExpression ( const FragmentList::SharedPointer & comp_grouping )

Constructs a ReactionComponentGroupingMatchExpression instance for the specified component-level grouping.

Parameters

comp_grouping Specifies the component-level grouping constraints that must be fulfilled by matching target reactions.

◆ ReactionComponentGroupingMatchExpression() [2/2]

CDPL::Chem::ReactionComponentGroupingMatchExpression::ReactionComponentGroupingMatchExpression ( const ReactionComponentGroupingMatchExpression & rhs )

Copy-constructs the expression from rhs (the per-evaluation working storage is left in an unspecified empty state).

Parameters

rhs	The expression to copy.

Member Function Documentation

◆ operator()()

bool CDPL::Chem::ReactionComponentGroupingMatchExpression::operator()	(	const Reaction &	query_rxn,
		const Reaction &	target_rxn,
		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.

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 reaction atoms stored in a given Chem::Fragment object must map to atoms that are part of the same molecular graph component of the target reaction. 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

query_rxn	The query reaction.
target_rxn	The target reaction.
mapping	The currrent query to target atom/bond mapping candidate.
aux_data	Auxiliary information for expression evaluation (ignored).

Returns: true if the provided query to target 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.

◆ requiresAtomBondMapping()

bool CDPL::Chem::ReactionComponentGroupingMatchExpression::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 >.

◆ operator=()

ReactionComponentGroupingMatchExpression& CDPL::Chem::ReactionComponentGroupingMatchExpression::operator= ( const ReactionComponentGroupingMatchExpression & rhs )

Copy-assigns the component-level grouping constraints from rhs.

Parameters

rhs	The expression to copy from.

Returns: A reference to itself.

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

ReactionComponentGroupingMatchExpression.hpp

Public Types

Public Member Functions

Detailed Description

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ ReactionComponentGroupingMatchExpression() [1/2]

◆ ReactionComponentGroupingMatchExpression() [2/2]

Member Function Documentation

◆ operator()()

◆ requiresAtomBondMapping()

◆ operator=()