RDKit::CIPLabeler::AtropisomerBond Class Reference

#include <AtropisomerBond.h>

Inheritance diagram for RDKit::CIPLabeler::AtropisomerBond:

Public Member Functions
	AtropisomerBond ()=delete
	AtropisomerBond (const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom, Bond::BondStereo cfg)
void	setPrimaryLabel (Descriptor desc) override
bool	hasPrimaryLabel () const override
void	resetPrimaryLabel () const override
Descriptor	label (const Rules &comp) override
Descriptor	label (Node *root1, Digraph &digraph, const Rules &comp) override
Public Member Functions inherited from RDKit::CIPLabeler::Configuration
	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 ()

Additional Inherited Members
Static Public Member Functions inherited from RDKit::CIPLabeler::Configuration
template<typename T>
static int	parity4 (const std::vector< T > &trg, const std::vector< T > &ref)
Protected Member Functions inherited from RDKit::CIPLabeler::Configuration
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 18 of file AtropisomerBond.h.

Constructor & Destructor Documentation

AtropisomerBond() [1/2]

RDKit::CIPLabeler::AtropisomerBond::AtropisomerBond ( )

delete

AtropisomerBond() [2/2]

RDKit::CIPLabeler::AtropisomerBond::AtropisomerBond	(	const CIPMol &	mol,
		Bond *	bond,
		Atom *	startAtom,
		Atom *	endAtom,
		Bond::BondStereo	cfg )

Member Function Documentation

hasPrimaryLabel()

bool RDKit::CIPLabeler::AtropisomerBond::hasPrimaryLabel ( ) const

overridevirtual

Implements RDKit::CIPLabeler::Configuration.

label() [1/2]

Descriptor RDKit::CIPLabeler::AtropisomerBond::label ( const Rules & comp )

overridevirtual

Implements RDKit::CIPLabeler::Configuration.

label() [2/2]

Descriptor RDKit::CIPLabeler::AtropisomerBond::label ( Node * root1, Digraph & digraph, const Rules & comp )

overridevirtual

Reimplemented from RDKit::CIPLabeler::Configuration.

resetPrimaryLabel()

void RDKit::CIPLabeler::AtropisomerBond::resetPrimaryLabel ( ) const

overridevirtual

Implements RDKit::CIPLabeler::Configuration.

setPrimaryLabel()

void RDKit::CIPLabeler::AtropisomerBond::setPrimaryLabel ( Descriptor desc )

overridevirtual

Implements RDKit::CIPLabeler::Configuration.

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

• AtropisomerBond.h