CDPL::Chem::SubstructureEditor Class Reference

SubstructureEditor. More...

#include <SubstructureEditor.hpp>

Public Types
typedef std::shared_ptr< SubstructureEditor >	SharedPointer
typedef boost::transform_iterator< GetMolGraphFunc, PatternList::const_iterator >	ConstPatternIterator
typedef boost::transform_iterator< GetMolGraphFunc, PatternList::iterator >	PatternIterator

Public Member Functions
	SubstructureEditor ()
	Constructs the SubstructureEditor instance. More...
	SubstructureEditor (const SubstructureEditor &editor)
	Constructs a copy of the SubstructureEditor instance editor. More...
	~SubstructureEditor ()
	Destructor. More...
void	addSearchPattern (const MolecularGraph::SharedPointer &molgraph)
	Appends a new substructure search pattern to the current set of patterns. More...
std::size_t	getNumSearchPatterns () const
const MolecularGraph::SharedPointer &	getSearchPattern (std::size_t idx) const
void	removeSearchPattern (std::size_t idx)
void	removeSearchPattern (const PatternIterator &it)
void	clearSearchPatterns ()
	Clears the current set of substructuresearch patterns. More...
PatternIterator	getSearchPatternsBegin ()
PatternIterator	getSearchPatternsEnd ()
ConstPatternIterator	getSearchPatternsBegin () const
ConstPatternIterator	getSearchPatternsEnd () const
void	addExcludePattern (const MolecularGraph::SharedPointer &molgraph)
	Appends a new substructure exclude pattern to the current set of patterns. More...
std::size_t	getNumExcludePatterns () const
const MolecularGraph::SharedPointer &	getExcludePattern (std::size_t idx) const
void	removeExcludePattern (std::size_t idx)
void	removeExcludePattern (const PatternIterator &it)
void	clearExcludePatterns ()
	Clears the current set of substructure exclude patterns. More...
PatternIterator	getExcludePatternsBegin ()
PatternIterator	getExcludePatternsEnd ()
ConstPatternIterator	getExcludePatternsBegin () const
ConstPatternIterator	getExcludePatternsEnd () const
void	setResultPattern (const MolecularGraph::SharedPointer &pattern)
const MolecularGraph::SharedPointer &	getResultPattern () const
void	clear ()
	Clears the current editing result pattern and the sets of substructure search and exclude patterns. More...
std::size_t	edit (Molecule &mol)
std::size_t	edit (const MolecularGraph &molgraph, Molecule &res_mol)
SubstructureEditor &	operator= (const SubstructureEditor &gen)
	Copies the state of the SubstructureEditor instance gen. More...

Detailed Description

SubstructureEditor.

Since

1.3.0

Member Typedef Documentation

SharedPointer

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

ConstPatternIterator

typedef boost::transform_iterator<GetMolGraphFunc, PatternList::const_iterator> CDPL::Chem::SubstructureEditor::ConstPatternIterator

PatternIterator

typedef boost::transform_iterator<GetMolGraphFunc, PatternList::iterator> CDPL::Chem::SubstructureEditor::PatternIterator

Constructor & Destructor Documentation

SubstructureEditor() [1/2]

CDPL::Chem::SubstructureEditor::SubstructureEditor

(

)

Constructs the SubstructureEditor instance.

SubstructureEditor() [2/2]

CDPL::Chem::SubstructureEditor::SubstructureEditor

(

const SubstructureEditor &

editor

)

Constructs a copy of the SubstructureEditor instance editor.

Parameters

editor

The SubstructureEditor instance to copy.

~SubstructureEditor()

CDPL::Chem::SubstructureEditor::~SubstructureEditor

(

)

Destructor.

Member Function Documentation

addSearchPattern()

void CDPL::Chem::SubstructureEditor::addSearchPattern

(

const MolecularGraph::SharedPointer &

molgraph

)

Appends a new substructure search pattern to the current set of patterns.

Parameters

molgraph

The molecular graph of the substructure search pattern to add.

getNumSearchPatterns()

std::size_t CDPL::Chem::SubstructureEditor::getNumSearchPatterns

(

)

const

getSearchPattern()

const MolecularGraph::SharedPointer& CDPL::Chem::SubstructureEditor::getSearchPattern

(

std::size_t

idx

)

const

removeSearchPattern() [1/2]

void CDPL::Chem::SubstructureEditor::removeSearchPattern

(

std::size_t

idx

)

removeSearchPattern() [2/2]

void CDPL::Chem::SubstructureEditor::removeSearchPattern

(

const PatternIterator &

it

)

clearSearchPatterns()

void CDPL::Chem::SubstructureEditor::clearSearchPatterns

(

)

Clears the current set of substructuresearch patterns.

getSearchPatternsBegin() [1/2]

PatternIterator CDPL::Chem::SubstructureEditor::getSearchPatternsBegin

(

)

getSearchPatternsEnd() [1/2]

PatternIterator CDPL::Chem::SubstructureEditor::getSearchPatternsEnd

(

)

getSearchPatternsBegin() [2/2]

ConstPatternIterator CDPL::Chem::SubstructureEditor::getSearchPatternsBegin

(

)

const

getSearchPatternsEnd() [2/2]

ConstPatternIterator CDPL::Chem::SubstructureEditor::getSearchPatternsEnd

(

)

const

addExcludePattern()

void CDPL::Chem::SubstructureEditor::addExcludePattern

(

const MolecularGraph::SharedPointer &

molgraph

)

Appends a new substructure exclude pattern to the current set of patterns.

Parameters

molgraph

The molecular graph of the substructure exclude pattern to add.

getNumExcludePatterns()

std::size_t CDPL::Chem::SubstructureEditor::getNumExcludePatterns

(

)

const

getExcludePattern()

const MolecularGraph::SharedPointer& CDPL::Chem::SubstructureEditor::getExcludePattern

(

std::size_t

idx

)

const

removeExcludePattern() [1/2]

void CDPL::Chem::SubstructureEditor::removeExcludePattern

(

std::size_t

idx

)

removeExcludePattern() [2/2]

void CDPL::Chem::SubstructureEditor::removeExcludePattern

(

const PatternIterator &

it

)

clearExcludePatterns()

void CDPL::Chem::SubstructureEditor::clearExcludePatterns

(

)

Clears the current set of substructure exclude patterns.

getExcludePatternsBegin() [1/2]

PatternIterator CDPL::Chem::SubstructureEditor::getExcludePatternsBegin

(

)

getExcludePatternsEnd() [1/2]

PatternIterator CDPL::Chem::SubstructureEditor::getExcludePatternsEnd

(

)

getExcludePatternsBegin() [2/2]

ConstPatternIterator CDPL::Chem::SubstructureEditor::getExcludePatternsBegin

(

)

const

getExcludePatternsEnd() [2/2]

ConstPatternIterator CDPL::Chem::SubstructureEditor::getExcludePatternsEnd

(

)

const

setResultPattern()

void CDPL::Chem::SubstructureEditor::setResultPattern

(

const MolecularGraph::SharedPointer &

pattern

)

getResultPattern()

const MolecularGraph::SharedPointer& CDPL::Chem::SubstructureEditor::getResultPattern

(

)

const

clear()

void CDPL::Chem::SubstructureEditor::clear

(

)

Clears the current editing result pattern and the sets of substructure search and exclude patterns.

edit() [1/2]

std::size_t CDPL::Chem::SubstructureEditor::edit

(

Molecule &

mol

)

edit() [2/2]

std::size_t CDPL::Chem::SubstructureEditor::edit	(	const MolecularGraph &	molgraph,
		Molecule &	res_mol
	)

operator=()

SubstructureEditor& CDPL::Chem::SubstructureEditor::operator=

(

const SubstructureEditor &

gen

)

Copies the state of the SubstructureEditor instance gen.

Parameters

gen	The SubstructureEditor instance to copy.

Returns

A reference to itself.

---

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

• SubstructureEditor.hpp