Chem::MatchExpression that constrains target atoms by the structural environment encoded as a SMARTS substructure pattern. More...

#include <AtomEnvironmentMatchExpression.hpp>

Inheritance diagram for CDPL::Chem::AtomEnvironmentMatchExpression:

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

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

Public Member Functions
	AtomEnvironmentMatchExpression (const MolecularGraph::SharedPointer &env_pattern, bool not_match)
	Constructs an `AtomEnvironmentMatchExpression` instance for the specified atom environment pattern and matching mode. More...

bool	operator() (const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const Base::Any &aux_data) const
	Checks whether the structural environment of target_atom matches (or does not match) the query environment pattern specified in the constructor. More...

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

virtual bool	operator() (const Atom &query_obj1, const MolecularGraph &query_obj2, const Atom &target_obj1, const MolecularGraph &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 Atom &query_obj1, const MolecularGraph &query_obj2, const Atom &target_obj1, const MolecularGraph &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

Chem::MatchExpression that constrains target atoms by the structural environment encoded as a SMARTS substructure pattern.

A target atom matches the expression when the supplied SMARTS environment pattern (anchored on the target atom) is found by an inner Chem::SubstructureSearch instance. The matching mode (match/not-match) is configurable.

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ AtomEnvironmentMatchExpression()

CDPL::Chem::AtomEnvironmentMatchExpression::AtomEnvironmentMatchExpression	(	const MolecularGraph::SharedPointer &	env_pattern,
		bool	not_match
	)

Constructs an AtomEnvironmentMatchExpression instance for the specified atom environment pattern and matching mode.

Parameters

env_pattern	A substructure search pattern that describes the required (or not desired) structural environment of matching target atoms. Note: The substructure pattern has to be formulated in a way that the first atom of the pattern molecule matches the target atoms.
not_match	Specifies whether the environment of a target atom actually has to match (`true`) or not match (`false`) the given query environment pattern.

Member Function Documentation

◆ operator()()

bool CDPL::Chem::AtomEnvironmentMatchExpression::operator()	(	const Atom &	query_atom,
		const MolecularGraph &	query_molgraph,
		const Atom &	target_atom,
		const MolecularGraph &	target_molgraph,
		const Base::Any &	aux_data
	)		const

Checks whether the structural environment of target_atom matches (or does not match) the query environment pattern specified in the constructor.