RDKit
Open-source cheminformatics and machine learning.
RDKit::Canon::canon_atom Class Reference

#include <new_canon.h>

Public Member Functions

 canon_atom ()
 
 ~canon_atom ()
 

Public Attributes

const Atomatom {nullptr}
 
int index {-1}
 
unsigned int degree {0}
 
unsigned int totalNumHs {0}
 
bool hasRingNbr {false}
 
bool isRingStereoAtom {false}
 
int * nbrIds {nullptr}
 
const std::string * p_symbol
 
std::vector< int > neighborNum
 
std::vector< int > revistedNeighbors
 
std::vector< bondholderbonds
 

Detailed Description

Definition at line 99 of file new_canon.h.

Constructor & Destructor Documentation

◆ canon_atom()

RDKit::Canon::canon_atom::canon_atom ( )
inline

Definition at line 114 of file new_canon.h.

◆ ~canon_atom()

RDKit::Canon::canon_atom::~canon_atom ( )
inline

Definition at line 116 of file new_canon.h.

Member Data Documentation

◆ atom

const Atom* RDKit::Canon::canon_atom::atom {nullptr}

Definition at line 101 of file new_canon.h.

◆ bonds

std::vector<bondholder> RDKit::Canon::canon_atom::bonds

Definition at line 112 of file new_canon.h.

◆ degree

unsigned int RDKit::Canon::canon_atom::degree {0}

Definition at line 103 of file new_canon.h.

Referenced by RDKit::Canon::BreakTies(), and RDKit::Canon::RefinePartitions().

◆ hasRingNbr

bool RDKit::Canon::canon_atom::hasRingNbr {false}

Definition at line 105 of file new_canon.h.

◆ index

int RDKit::Canon::canon_atom::index {-1}

Definition at line 102 of file new_canon.h.

Referenced by RDKit::Canon::BreakTies(), and RDKit::Canon::RefinePartitions().

◆ isRingStereoAtom

bool RDKit::Canon::canon_atom::isRingStereoAtom {false}

Definition at line 106 of file new_canon.h.

◆ nbrIds

int* RDKit::Canon::canon_atom::nbrIds {nullptr}

Definition at line 107 of file new_canon.h.

Referenced by RDKit::Canon::BreakTies(), and RDKit::Canon::RefinePartitions().

◆ neighborNum

std::vector<int> RDKit::Canon::canon_atom::neighborNum

Definition at line 110 of file new_canon.h.

◆ p_symbol

const std::string* RDKit::Canon::canon_atom::p_symbol
Initial value:
{
nullptr}

Definition at line 108 of file new_canon.h.

◆ revistedNeighbors

std::vector<int> RDKit::Canon::canon_atom::revistedNeighbors

Definition at line 111 of file new_canon.h.

◆ totalNumHs

unsigned int RDKit::Canon::canon_atom::totalNumHs {0}

Definition at line 104 of file new_canon.h.


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