RDKit::CIPLabeler::Configuration Class Reference

#include <Configuration.h>

Inheritance diagram for RDKit::CIPLabeler::Configuration:

Public Member Functions
	Configuration ()=delete
	Configuration (const CIPMol &mol, Atom *focus)
	Configuration (const CIPMol &mol, std::vector< Atom * > &&foci, bool atropisomerMode=false)
virtual	~Configuration ()
Atom *	getFocus () const
const std::vector< Atom * > &	getFoci () const
const std::vector< Atom * > &	getCarriers () const
Digraph &	getDigraph ()
virtual Descriptor	label (Node *node, Digraph &digraph, const Rules &comp)
virtual Descriptor	label (const Rules &comp)=0
virtual void	setPrimaryLabel (Descriptor desc)=0

Static Public Member Functions
template<typename T >
static int	parity4 (const std::vector< T > &trg, const std::vector< T > &ref)

Protected Member Functions
Edge *	findInternalEdge (const std::vector< Edge * > &edges, Atom *f1, Atom *f2)
bool	isInternalEdge (const Edge *edge, Atom *f1, Atom *f2)
void	removeInternalEdges (std::vector< Edge * > &edges, Atom *f1, Atom *f2)
bool	isDuplicateOrHydrogenEdge (const Edge *edge)
void	removeDuplicatesAndHs (std::vector< Edge * > &edges)
void	setCarriers (std::vector< Atom * > &&carriers)

Detailed Description

Definition at line 29 of file Configuration.h.

Constructor & Destructor Documentation

Configuration() [1/3]

RDKit::CIPLabeler::Configuration::Configuration ( )

delete

Configuration() [2/3]

RDKit::CIPLabeler::Configuration::Configuration	(	const CIPMol &	mol,
		Atom *	focus
	)

Configuration() [3/3]

RDKit::CIPLabeler::Configuration::Configuration	(	const CIPMol &	mol,
		std::vector< Atom * > &&	foci,
		bool	atropisomerMode = false
	)

~Configuration()

virtual RDKit::CIPLabeler::Configuration::~Configuration ( )

virtual

Member Function Documentation

findInternalEdge()

Edge * RDKit::CIPLabeler::Configuration::findInternalEdge ( const std::vector< Edge * > &  edges, Atom *  f1, Atom *  f2  )

protected

getCarriers()

const std::vector< Atom * > & RDKit::CIPLabeler::Configuration::getCarriers

(

)

const

getDigraph()

Digraph & RDKit::CIPLabeler::Configuration::getDigraph

(

)

getFoci()

const std::vector< Atom * > & RDKit::CIPLabeler::Configuration::getFoci

(

)

const

getFocus()

Atom * RDKit::CIPLabeler::Configuration::getFocus

(

)

const

isDuplicateOrHydrogenEdge()

bool RDKit::CIPLabeler::Configuration::isDuplicateOrHydrogenEdge ( const Edge *  edge )

protected

isInternalEdge()

bool RDKit::CIPLabeler::Configuration::isInternalEdge ( const Edge *  edge, Atom *  f1, Atom *  f2  )

protected

label() [1/2]

virtual Descriptor RDKit::CIPLabeler::Configuration::label ( const Rules &  comp )

pure virtual

Implemented in RDKit::CIPLabeler::AtropisomerBond, RDKit::CIPLabeler::Sp2Bond, and RDKit::CIPLabeler::Tetrahedral.

label() [2/2]

virtual Descriptor RDKit::CIPLabeler::Configuration::label ( Node *  node, Digraph &  digraph, const Rules &  comp  )

virtual

Reimplemented in RDKit::CIPLabeler::Tetrahedral, RDKit::CIPLabeler::AtropisomerBond, and RDKit::CIPLabeler::Sp2Bond.

parity4()

template<typename T >

static int RDKit::CIPLabeler::Configuration::parity4 ( const std::vector< T > &  trg, const std::vector< T > &  ref  )

inlinestatic

Definition at line 32 of file Configuration.h.

References RDKit::rdvalue_is().

removeDuplicatesAndHs()

void RDKit::CIPLabeler::Configuration::removeDuplicatesAndHs ( std::vector< Edge * > &  edges )

protected

removeInternalEdges()

void RDKit::CIPLabeler::Configuration::removeInternalEdges ( std::vector< Edge * > &  edges, Atom *  f1, Atom *  f2  )

protected

setCarriers()

void RDKit::CIPLabeler::Configuration::setCarriers ( std::vector< Atom * > &&  carriers )

protected

setPrimaryLabel()

virtual void RDKit::CIPLabeler::Configuration::setPrimaryLabel ( Descriptor  desc )

pure virtual

Implemented in RDKit::CIPLabeler::AtropisomerBond, RDKit::CIPLabeler::Sp2Bond, and RDKit::CIPLabeler::Tetrahedral.

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

• Configuration.h