RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Static Public Attributes | List of all members
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

◆ Node() [2/3]

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

◆ 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

◆ 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

◆ newChild()

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

◆ newImplicitHydrogenChild()

Node * RDKit::CIPLabeler::Node::newImplicitHydrogenChild ( ) const

◆ newRingDuplicateChild()

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

◆ operator=()

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

◆ 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
RDKit::CIPLabeler::Node::BOND_DUPLICATE
static const int BOND_DUPLICATE
Definition Node.h:44
RDKit::CIPLabeler::Node::RING_DUPLICATE
static const int RING_DUPLICATE
Definition Node.h:38
RDKit::CIPLabeler::Node::IMPL_HYDROGEN
static const int IMPL_HYDROGEN
Definition Node.h:56

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.

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