BondConfigurationMatchExpression. More...

#include <BondConfigurationMatchExpression.hpp>

Inheritance diagram for CDPL::Chem::BondConfigurationMatchExpression:

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

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

Public Member Functions
	BondConfigurationMatchExpression (const StereoDescriptor &query_stereo_descr, const Bond &query_bond, bool not_match, bool allow_part_maps)
	Constructs an `BondConfigurationMatchExpression` instance for the specified matching mode, cis/trans bond configuration constraints. More...

bool	operator() (const Bond &query_bond, const MolecularGraph &query_molgraph, const Bond &target_bond, const MolecularGraph &target_molgraph, const AtomBondMapping &mapping, const Base::Any &aux_data) const
	Checks whether the cis/trans configuration of target_bond 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< Bond, MolecularGraph >
virtual	~MatchExpression ()
	Virtual Destructor. More...

virtual bool	operator() (const Bond &query_obj1, const MolecularGraph &query_obj2, const Bond &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 Bond &query_obj1, const MolecularGraph &query_obj2, const Bond &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

BondConfigurationMatchExpression.

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ BondConfigurationMatchExpression()

CDPL::Chem::BondConfigurationMatchExpression::BondConfigurationMatchExpression	(	const StereoDescriptor &	query_stereo_descr,
		const Bond &	query_bond,
		bool	not_match,
		bool	allow_part_maps
	)

Constructs an BondConfigurationMatchExpression instance for the specified matching mode, cis/trans bond configuration constraints.

Parameters

query_stereo_descr	The descriptor object specifying the query bond's cis/trans configuration reference atoms and associated configuration constraints on matching target bonds.
query_bond	The bond for which this `BondConfigurationMatchExpression` instance gets constructed.
not_match	Specifies whether the configuration of a target bond actually has to match (`true`) or not match (`false`) the query configuration constraints.
allow_part_maps	Specifies whether or not a target bond 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 mapping may not be complete.

Member Function Documentation

◆ operator()()

bool CDPL::Chem::BondConfigurationMatchExpression::operator()	(	const Bond &	query_bond,
		const MolecularGraph &	query_molgraph,
		const Bond &	target_bond,
		const MolecularGraph &	target_molgraph,
		const AtomBondMapping &	mapping,
		const Base::Any &	aux_data
	)		const

Checks whether the cis/trans configuration of target_bond 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 cis/trans configuration of the checked target bond 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::BondConfiguration are supported - any other flags will be ignored.

Parameters

query_bond	The query bond.
query_molgraph	The molecular graph containing the query bond (ignored).
target_bond	The checked target bond.
target_molgraph	The molecular graph containing the target bond (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 configuration of the target bond matches one of the specified query configurations, and true if not. Otherwise, the method will return true if the target bond configuration does match one of the specified query configurations, and false if all allowed configurations remain unmatched.

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

◆ requiresAtomBondMapping()

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

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

Returns: true.

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

BondConfigurationMatchExpression.hpp

Public Types

Public Member Functions