AtomConfigurationMatchExpression. More...

#include <AtomConfigurationMatchExpression.hpp>

Inheritance diagram for CDPL::Chem::AtomConfigurationMatchExpression:

Public Types
typedef std::shared_ptr< AtomConfigurationMatchExpression >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `AtomConfigurationMatchExpression` 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
	AtomConfigurationMatchExpression (const StereoDescriptor &query_stereo_descr, const Atom &query_atom, bool not_match, bool allow_part_maps)
	Constructs an `AtomConfigurationMatchExpression` instance for the specified matching mode and stereo configuration constraints. More...

bool	operator() (const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const AtomBondMapping &mapping, const Base::Any &aux_data) const
	Checks whether the stereo configuration of target_atom satisfies (or does not satisfy) the configuration 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...

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...

Detailed Description

AtomConfigurationMatchExpression.

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ AtomConfigurationMatchExpression()

CDPL::Chem::AtomConfigurationMatchExpression::AtomConfigurationMatchExpression	(	const StereoDescriptor &	query_stereo_descr,
		const Atom &	query_atom,
		bool	not_match,
		bool	allow_part_maps
	)

Constructs an AtomConfigurationMatchExpression instance for the specified matching mode and stereo configuration constraints.

Parameters

query_stereo_descr	The descriptor object specifying the query atom's stereo configuration reference atoms and associated configuration constraints on matching target atoms.
query_atom	The atom for which this `AtomConfigurationMatchExpression` instance gets constructed.
not_match	Specifies whether the stereo configuration of a target atom actually has to match (`true`) or not match (`false`) the query configuration constraints.
allow_part_maps	Specifies whether or not a target atom that has an incomplete query to target neighbor atom/bond mapping shall be considered to match the query configuration constraints. This is important for maximum common substructure searches where the provided query to target atom mapping may not be complete.

Member Function Documentation

◆ operator()()

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

Checks whether the stereo configuration of target_atom satisfies (or does not satisfy) the configuration constraints specified in the constructor.

The specified configuration constraint flags are interpreted in a 'logical OR' manner. That is, the stereo configuration of the checked target atom only has to match (or not match) one of the specified query configurations to satisfy the overall configuration constraints. Note that only the flags defined in namespace Chem::AtomConfiguration are supported - any other flags will be ignored.

Parameters

query_atom	The query atom.
query_molgraph	The molecular graph containing the query atom (ignored).
target_atom	The checked target atom.
target_molgraph	The molecular graph containing the target atom (ignored).
mapping	The current query to target atom/bond mapping candidate.
aux_data	Auxiliary information for expression evaluation (ignored).

Returns: If the matching mode is 'not match' (see constructor), the method returns false if the stereo configuration of the target atom matches one of the specified query configurations, and true if not. Otherwise, the method will return true if the target configuration does match one of the specified configurations, and false if all allowed configurations remain unmatched.

Note: If no valid query stereo descriptor was specified or query_atom is not identical to the query atom specified in the constrctor, the method will return true - irrespective of matching mode and actual target atom configuration!

◆ requiresAtomBondMapping()

bool CDPL::Chem::AtomConfigurationMatchExpression::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< Atom, MolecularGraph >.

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

AtomConfigurationMatchExpression.hpp

Public Types

Public Member Functions