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

BRICSFragmentGenerator. More...

#include <BRICSFragmentGenerator.hpp>

+ Inheritance diagram for CDPL::Chem::BRICSFragmentGenerator:

Public Types

typedef std::shared_ptr< BRICSFragmentGeneratorSharedPointer
 
- Public Types inherited from CDPL::Chem::FragmentGenerator
typedef std::shared_ptr< FragmentGeneratorSharedPointer
 
typedef std::function< bool(const MolecularGraph &)> FragmentFilterFunction
 
typedef FragmentationRuleList::const_iterator ConstFragmentationRuleIterator
 
typedef FragmentationRuleList::iterator FragmentationRuleIterator
 
typedef ExcludePatternList::const_iterator ConstExcludePatternIterator
 
typedef ExcludePatternList::iterator ExcludePatternIterator
 
typedef FragmentLinkList::const_iterator ConstFragmentLinkIterator
 

Public Member Functions

 BRICSFragmentGenerator ()
 Constructs the BRICSFragmentGenerator instance. More...
 
- Public Member Functions inherited from CDPL::Chem::FragmentGenerator
 FragmentGenerator ()
 Constructs the FragmentGenerator instance. More...
 
 FragmentGenerator (const FragmentGenerator &gen)
 
virtual ~FragmentGenerator ()
 
FragmentGeneratoroperator= (const FragmentGenerator &gen)
 
void addFragmentationRule (const MolecularGraph::SharedPointer &match_ptn, unsigned int rule_id)
 
void addFragmentationRule (const FragmentationRule &rule)
 
const FragmentationRulegetFragmentationRule (std::size_t idx) const
 
FragmentationRulegetFragmentationRule (std::size_t idx)
 
ConstFragmentationRuleIterator getFragmentationRulesBegin () const
 
ConstFragmentationRuleIterator getFragmentationRulesEnd () const
 
FragmentationRuleIterator getFragmentationRulesBegin ()
 
FragmentationRuleIterator getFragmentationRulesEnd ()
 
void removeFragmentationRule (std::size_t idx)
 
std::size_t getNumFragmentationRules () const
 
void clearFragmentationRules ()
 
void addExcludePattern (const MolecularGraph::SharedPointer &match_ptn, unsigned int rule_id)
 
void addExcludePattern (const MolecularGraph::SharedPointer &match_ptn)
 
void addExcludePattern (const ExcludePattern &excl_ptn)
 
const ExcludePatterngetExcludePattern (std::size_t idx) const
 
ExcludePatterngetExcludePattern (std::size_t idx)
 
ConstExcludePatternIterator getExcludePatternsBegin () const
 
ConstExcludePatternIterator getExcludePatternsEnd () const
 
ExcludePatternIterator getExcludePatternsBegin ()
 
ExcludePatternIterator getExcludePatternsEnd ()
 
void removeExcludePattern (std::size_t idx)
 
std::size_t getNumExcludePatterns () const
 
void clearExcludePatterns ()
 
bool splitBondsIncluded () const
 
void includeSplitBonds (bool include)
 
const FragmentFilterFunctiongetFragmentFilterFunction () const
 
void setFragmentFilterFunction (const FragmentFilterFunction &func)
 
void generate (const MolecularGraph &molgraph, FragmentList &frag_list, bool append=false)
 
std::size_t getNumFragmentLinks () const
 
const FragmentLinkgetFragmentLink (std::size_t idx) const
 
ConstFragmentLinkIterator getFragmentLinksBegin () const
 
ConstFragmentLinkIterator getFragmentLinksEnd () const
 

Detailed Description

BRICSFragmentGenerator.

See also
[BRICS]

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ BRICSFragmentGenerator()

CDPL::Chem::BRICSFragmentGenerator::BRICSFragmentGenerator ( )

Constructs the BRICSFragmentGenerator instance.


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