Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Chem::MolecularGraphComponentGroupingMatchExpression Class Reference

MolecularGraphComponentGroupingMatchExpression. More...

#include <MolecularGraphComponentGroupingMatchExpression.hpp>

+ Inheritance diagram for CDPL::Chem::MolecularGraphComponentGroupingMatchExpression:

Public Types

typedef std::shared_ptr< MolecularGraphComponentGroupingMatchExpressionSharedPointer
 A reference-counted smart pointer [SHPTR] for dynamically allocated MolecularGraphComponentGroupingMatchExpression instances. More...
 
- Public Types inherited from CDPL::Chem::MatchExpression< MolecularGraph >
typedef std::shared_ptr< MatchExpressionSharedPointer
 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...
 
MolecularGraphComponentGroupingMatchExpressionoperator= (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

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_groupingSpecifies 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_molgraphThe query molecular graph.
target_molgraphThe target molecular graph.
mappingThe current query to target atom/bond mapping candidate.
aux_dataAuxiliary 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: