MolecularGraphComponentGroupingMatchExpression. More...

#include <MolecularGraphComponentGroupingMatchExpression.hpp>

Inheritance diagram for CDPL::Chem::MolecularGraphComponentGroupingMatchExpression:

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

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

Public Member Functions
	MolecularGraphComponentGroupingMatchExpression (const FragmentList::SharedPointer &comp_grouping)
	Constructs a `MolecularGraphComponentGroupingMatchExpression` instance for the specified component-level grouping. More...

	MolecularGraphComponentGroupingMatchExpression (const MolecularGraphComponentGroupingMatchExpression &rhs)

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...

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

MolecularGraphComponentGroupingMatchExpression &	operator= (const MolecularGraphComponentGroupingMatchExpression &rhs)

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

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...

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...

virtual bool	requiresAtomBondMapping () const
	Tells whether the expression must be reevaluated after a query to target atom/bond mapping candidate has been found. More...

Detailed Description

MolecularGraphComponentGroupingMatchExpression.

See also: [SMARTS]

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ MolecularGraphComponentGroupingMatchExpression() [1/2]

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

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

Parameters

comp_grouping Specifies the component-level grouping constraints that have to be fulfilled by matching target molecuar graphs.

◆ MolecularGraphComponentGroupingMatchExpression() [2/2]

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

Member Function Documentation

◆ operator()()

bool CDPL::Chem::MolecularGraphComponentGroupingMatchExpression::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.

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

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.

◆ requiresAtomBondMapping()

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

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

Returns: true.

◆ operator=()

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

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

MolecularGraphComponentGroupingMatchExpression.hpp

Public Types

Public Member Functions