RDKit: RDKit::Canon::canon_atom Struct Reference

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RDKit::Canon::canon_atom Struct Reference

`#include <new_canon.h>`

## Public Member Functions
| canon_atom ()

## Public Attributes
const Atom * | atom
int | index
unsigned int | degree
unsigned int | totalNumHs
bool | hasRingNbr
bool | isRingStereoAtom
int * | nbrIds
const std::string * | p_symbol
std::vector< int > | neighborNum
std::vector< int > | revistedNeighbors
std::vector< bondholder > | bonds

## Detailed Description

Definition at line 76 of file new_canon.h.

## Constructor & Destructor Documentation

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

Definition at line 89 of file new_canon.h.

References RDKit::Canon::updateAtomNeighborIndex(), and RDKit::Canon::updateAtomNeighborNumSwaps().

## Member Data Documentation

const Atom* RDKit::Canon::canon_atom::atom

Definition at line 77 of file new_canon.h.

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

Definition at line 87 of file new_canon.h.

Referenced by RDKit::Canon::SpecialChiralityAtomCompareFunctor::operator()(), RDKit::Canon::SpecialSymmetryAtomCompareFunctor::operator()(), RDKit::Canon::AtomCompareFunctor::operator()(), and RDKit::Canon::ChiralAtomCompareFunctor::operator()().

unsigned int RDKit::Canon::canon_atom::degree

Definition at line 79 of file new_canon.h.

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

bool RDKit::Canon::canon_atom::hasRingNbr

Definition at line 81 of file new_canon.h.

int RDKit::Canon::canon_atom::index

Definition at line 78 of file new_canon.h.

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

bool RDKit::Canon::canon_atom::isRingStereoAtom

Definition at line 82 of file new_canon.h.

int* RDKit::Canon::canon_atom::nbrIds

Definition at line 83 of file new_canon.h.

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

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

Definition at line 85 of file new_canon.h.

const std::string* RDKit::Canon::canon_atom::p_symbol

Definition at line 84 of file new_canon.h.

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

Definition at line 86 of file new_canon.h.

unsigned int RDKit::Canon::canon_atom::totalNumHs

Definition at line 80 of file new_canon.h.

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

- new_canon.h