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< std::uint32_t > &&visit, Atom *atom, boost::rational< int > &&frac, int dist, uint8_t flags)
Digraph *	getDigraph () const
Atom *	getAtom () const
unsigned int	getAtomIdx () const
int	getDistance () const
boost::rational< int >	getAtomicNumFraction () const
int	getAtomicNum () const
unsigned	getMassNum () const
double	getAtomicMass () const
Descriptor	getAux () const
bool	isSet (uint8_t 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 constexpr uint8_t	EXPANDED = 0x1
static constexpr uint8_t	RING_DUPLICATE = 0x2
static constexpr uint8_t	BOND_DUPLICATE = 0x4
static constexpr uint8_t	DUPLICATE = RING_DUPLICATE | BOND_DUPLICATE
static constexpr uint8_t	IMPL_HYDROGEN = 0x8
static constexpr uint8_t	DUPLICATE_OR_H

Detailed Description

Definition at line 28 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< std::uint32_t > &&	visit,
		Atom *	atom,
		boost::rational< int > &&	frac,
		int	dist,
		uint8_t	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

getAtomIdx()

unsigned int RDKit::CIPLabeler::Node::getAtomIdx

(

)

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

(

uint8_t

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

uint8_t RDKit::CIPLabeler::Node::BOND_DUPLICATE = 0x4

staticconstexpr

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

Definition at line 45 of file Node.h.

DUPLICATE

uint8_t RDKit::CIPLabeler::Node::DUPLICATE = RING_DUPLICATE | BOND_DUPLICATE

staticconstexpr

Mask to check if a node is duplicated.

Definition at line 51 of file Node.h.

DUPLICATE_OR_H

uint8_t RDKit::CIPLabeler::Node::DUPLICATE_OR_H

staticconstexpr

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 63 of file Node.h.

EXPANDED

uint8_t RDKit::CIPLabeler::Node::EXPANDED = 0x1

staticconstexpr

Flag indicates whether the node has been expanded.

Definition at line 33 of file Node.h.

IMPL_HYDROGEN

uint8_t RDKit::CIPLabeler::Node::IMPL_HYDROGEN = 0x8

staticconstexpr

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

Definition at line 57 of file Node.h.

RING_DUPLICATE

uint8_t RDKit::CIPLabeler::Node::RING_DUPLICATE = 0x2

staticconstexpr

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

Definition at line 39 of file Node.h.

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

• Node.h