RDKit::CIPLabeler::Node Class Reference

#include <Node.h>

Public Member Functions
	Node ()=delete
	Node (const Node &)=delete
Node &	operator= (const Node &)=delete
	Node (Digraph *g, std::vector< char > &&visit, Atom *atom, boost::rational< int > &&frac, int dist, int flags)
Digraph *	getDigraph () const
Atom *	getAtom () const
int	getDistance () const
boost::rational< int >	getAtomicNumFraction () const
int	getAtomicNum () const
unsigned	getMassNum () const
double	getAtomicMass () const
Descriptor	getAux () const
bool	isSet (int mask) const
bool	isDuplicate () const
bool	isDuplicateOrH () const
bool	isTerminal () const
bool	isExpanded () const
bool	isVisited (int idx) const
Node *	newChild (int idx, Atom *atom) const
Node *	newBondDuplicateChild (int idx, Atom *atom) const
Node *	newRingDuplicateChild (int idx, Atom *atom) const
Node *	newImplicitHydrogenChild () const
void	add (Edge *e)
void	setAux (Descriptor desc)
const std::vector< Edge * > &	getEdges () const
std::vector< Edge * >	getEdges (Atom *end) const
std::vector< Edge * >	getNonTerminalOutEdges () const

Static Public Attributes
static const int	EXPANDED = 0x1
static const int	RING_DUPLICATE = 0x2
static const int	BOND_DUPLICATE = 0x4
static const int	DUPLICATE = RING_DUPLICATE | BOND_DUPLICATE
static const int	IMPL_HYDROGEN = 0x8
static const int	DUPLICATE_OR_H

Detailed Description

Definition at line 27 of file Node.h.

Constructor & Destructor Documentation

Node() [1/3]

RDKit::CIPLabeler::Node::Node ( )

delete

Referenced by getNonTerminalOutEdges(), newBondDuplicateChild(), newChild(), newImplicitHydrogenChild(), newRingDuplicateChild(), Node(), and operator=().

Node() [2/3]

RDKit::CIPLabeler::Node::Node ( const Node & )

delete

References Node().

Node() [3/3]

RDKit::CIPLabeler::Node::Node	(	Digraph *	g,
		std::vector< char > &&	visit,
		Atom *	atom,
		boost::rational< int > &&	frac,
		int	dist,
		int	flags )

Member Function Documentation

add()

void RDKit::CIPLabeler::Node::add

(

Edge *

e

)

getAtom()

Atom * RDKit::CIPLabeler::Node::getAtom

(

)

const

getAtomicMass()

double RDKit::CIPLabeler::Node::getAtomicMass

(

)

const

getAtomicNum()

int RDKit::CIPLabeler::Node::getAtomicNum

(

)

const

getAtomicNumFraction()

boost::rational< int > RDKit::CIPLabeler::Node::getAtomicNumFraction

(

)

const

getAux()

Descriptor RDKit::CIPLabeler::Node::getAux

(

)

const

getDigraph()

Digraph * RDKit::CIPLabeler::Node::getDigraph

(

)

const

getDistance()

int RDKit::CIPLabeler::Node::getDistance

(

)

const

getEdges() [1/2]

const std::vector< Edge * > & RDKit::CIPLabeler::Node::getEdges

(

)

const

getEdges() [2/2]

std::vector< Edge * > RDKit::CIPLabeler::Node::getEdges

(

Atom *

end

)

const

getMassNum()

unsigned RDKit::CIPLabeler::Node::getMassNum

(

)

const

getNonTerminalOutEdges()

std::vector< Edge * > RDKit::CIPLabeler::Node::getNonTerminalOutEdges

(

)

const

References Node(), and RDKit::CIPLabeler::NONE.

isDuplicate()

bool RDKit::CIPLabeler::Node::isDuplicate

(

)

const

isDuplicateOrH()

bool RDKit::CIPLabeler::Node::isDuplicateOrH

(

)

const

isExpanded()

bool RDKit::CIPLabeler::Node::isExpanded

(

)

const

isSet()

bool RDKit::CIPLabeler::Node::isSet

(

int

mask

)

const

isTerminal()

bool RDKit::CIPLabeler::Node::isTerminal

(

)

const

isVisited()

bool RDKit::CIPLabeler::Node::isVisited

(

int

idx

)

const

newBondDuplicateChild()

Node * RDKit::CIPLabeler::Node::newBondDuplicateChild	(	int	idx,
		Atom *	atom ) const

References Node().

newChild()

Node * RDKit::CIPLabeler::Node::newChild	(	int	idx,
		Atom *	atom ) const

References Node().

newImplicitHydrogenChild()

Node * RDKit::CIPLabeler::Node::newImplicitHydrogenChild

(

)

const

References Node().

newRingDuplicateChild()

Node * RDKit::CIPLabeler::Node::newRingDuplicateChild	(	int	idx,
		Atom *	atom ) const

References Node().

operator=()

Node & RDKit::CIPLabeler::Node::operator= ( const Node & )

delete

References Node().

setAux()

void RDKit::CIPLabeler::Node::setAux

(

Descriptor

desc

)

Member Data Documentation

BOND_DUPLICATE

const int RDKit::CIPLabeler::Node::BOND_DUPLICATE = 0x4

static

Flag indicates whether the node was duplicated at a bond with order > 1.

Definition at line 44 of file Node.h.

DUPLICATE

const int RDKit::CIPLabeler::Node::DUPLICATE = RING_DUPLICATE | BOND_DUPLICATE

static

Mask to check if a node is duplicated.

Definition at line 50 of file Node.h.

DUPLICATE_OR_H

const int RDKit::CIPLabeler::Node::DUPLICATE_OR_H

static

Initial value:

=
      RING_DUPLICATE | BOND_DUPLICATE | IMPL_HYDROGEN

Mask to check if a node is duplicated or created for an implicit H (not a primary node).

Definition at line 62 of file Node.h.

EXPANDED

const int RDKit::CIPLabeler::Node::EXPANDED = 0x1

static

Flag indicates whether the node has been expanded.

Definition at line 32 of file Node.h.

IMPL_HYDROGEN

const int RDKit::CIPLabeler::Node::IMPL_HYDROGEN = 0x8

static

Node was created for an implicit hydrogen, the 'atom' value will be null.

Definition at line 56 of file Node.h.

RING_DUPLICATE

const int RDKit::CIPLabeler::Node::RING_DUPLICATE = 0x2

static

Flag indicates whether the node was duplicated at a ring closure.

Definition at line 38 of file Node.h.

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

• Node.h