BondReactionCenterStatusMatchExpression. More...

#include <BondReactionCenterStatusMatchExpression.hpp>

Inheritance diagram for CDPL::Chem::BondReactionCenterStatusMatchExpression:

Public Types
typedef std::shared_ptr< BondReactionCenterStatusMatchExpression >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `BondReactionCenterStatusMatchExpression` 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
	BondReactionCenterStatusMatchExpression (unsigned int status)
	Constructs a `BondReactionCenterStatusMatchExpression` instance for the specified query reaction center status. More...

bool	operator() (const Bond &query_bond, const MolecularGraph &query_molgraph, const Bond &target_bond, const MolecularGraph &target_molgraph, const Base::Any &aux_data) const
	Checks whether the reaction center status of target_bond matches the query reaction center status specified in the constructor. 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

BondReactionCenterStatusMatchExpression.

Member Typedef Documentation

◆ SharedPointer

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

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

Constructor & Destructor Documentation

◆ BondReactionCenterStatusMatchExpression()

CDPL::Chem::BondReactionCenterStatusMatchExpression::BondReactionCenterStatusMatchExpression ( unsigned int status )

Constructs a BondReactionCenterStatusMatchExpression instance for the specified query reaction center status.

Parameters

status The query reaction center status as a (valid) bitwise OR combination of the flags defined in namespace Chem::ReactionCenterStatus. The following flags are supported: Chem::ReactionCenterStatus::NO_CENTER, Chem::ReactionCenterStatus::IS_CENTER, Chem::ReactionCenterStatus::BOND_MADE, Chem::ReactionCenterStatus::BOND_BROKEN, Chem::ReactionCenterStatus::BOND_ORDER_CHANGE and Chem::ReactionCenterStatus::NO_CHANGE - all other flags are ignored. For valid flag combinations see operator()().

Member Function Documentation

◆ operator()()

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

Checks whether the reaction center status of target_bond matches the query reaction center status specified in the constructor.

The following table lists all supported combinations of query reaction center status flags and the associated matching target reaction center states:

Query Reaction Center Status	Matching Target Reaction Center Status
None specified	Expression evaluates to `true` for any target reaction center status
Chem::ReactionCenterStatus::NO_CENTER	Chem::ReactionCenterStatus::NO_CENTER or Chem::ReactionCenterStatus::NONE
Chem::ReactionCenterStatus::IS_CENTER	At least one of the flags Chem::ReactionCenterStatus::IS_CENTER, ReactionCenterStatus::BOND_MADE, Chem::ReactionCenterStatus::BOND_BROKEN or Chem::ReactionCenterStatus::BOND_ORDER_CHANGE must be set
Chem::ReactionCenterStatus::NO_CHANGE	None of the flags ReactionCenterStatus::BOND_MADE, Chem::ReactionCenterStatus::BOND_BROKEN and Chem::ReactionCenterStatus::BOND_ORDER_CHANGE must be set
Any combination of the flags Chem::ReactionCenterStatus::BOND_MADE, Chem::ReactionCenterStatus::BOND_BROKEN and Chem::ReactionCenterStatus::BOND_ORDER_CHANGE	The same combination of flags must be set