 |
Chemical Data Processing Library C++ API - Version 1.4.0
|
|
Chemical Data Processing Library C++ API - Version 1.4.0
|
Chem::MatchExpression that constrains target bonds by their stereo configuration relative to a query bond. 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... | |
Chem::MatchExpression that constrains target bonds by their stereo configuration relative to a query bond.
Used in substructure searches with stereochemistry support: the expression evaluates the target bond's cis/trans stereo configuration (as defined by its Chem::StereoDescriptor) against the configuration constraint flags derived from the query bond's descriptor.
| typedef std::shared_ptr<BondConfigurationMatchExpression> CDPL::Chem::BondConfigurationMatchExpression::SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated BondConfigurationMatchExpression instances.
| 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.
| 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. |
| 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.
| 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). |
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. true - irrespective of matching mode and actual target bond configuration!
|
virtual |
Returns true to indicate that the expression requires a query to target atom/bond mapping candidate for its evaluation.
true. Reimplemented from CDPL::Chem::MatchExpression< Bond, MolecularGraph >.
1.9.1