#include <BRICSFragmentGenerator.hpp>

Inheritance diagram for CDPL::Chem::BRICSFragmentGenerator:

Public Types
typedef std::shared_ptr< BRICSFragmentGenerator >	SharedPointer

Public Types inherited from CDPL::Chem::FragmentGenerator
typedef std::shared_ptr< FragmentGenerator >	SharedPointer

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 ()

FragmentGenerator &	operator= (const FragmentGenerator &gen)

void	addFragmentationRule (const MolecularGraph::SharedPointer &match_ptn, unsigned int rule_id)

void	addFragmentationRule (const FragmentationRule &rule)

const FragmentationRule &	getFragmentationRule (std::size_t idx) const

FragmentationRule &	getFragmentationRule (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 ExcludePattern &	getExcludePattern (std::size_t idx) const

ExcludePattern &	getExcludePattern (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 FragmentFilterFunction &	getFragmentFilterFunction () const

void	setFragmentFilterFunction (const FragmentFilterFunction &func)

void	generate (const MolecularGraph &molgraph, FragmentList &frag_list, bool append=false)

std::size_t	getNumFragmentLinks () const

const FragmentLink &	getFragmentLink (std::size_t idx) const

ConstFragmentLinkIterator	getFragmentLinksBegin () const

ConstFragmentLinkIterator	getFragmentLinksEnd () const

Detailed Description

BRICSFragmentGenerator.

See also: [BRICS]

Member Typedef Documentation

◆ SharedPointer

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

Constructor & Destructor Documentation

◆ BRICSFragmentGenerator()

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

Constructs the BRICSFragmentGenerator instance.

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

BRICSFragmentGenerator.hpp

Public Types

Public Member Functions

Detailed Description

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ BRICSFragmentGenerator()