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 74 of file new_canon.h.

Constructor & Destructor Documentation

canon_atom()

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

inline

Definition at line 87 of file new_canon.h.

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

Member Data Documentation

atom

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

Definition at line 75 of file new_canon.h.

bonds

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

Definition at line 85 of file new_canon.h.

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

degree

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

Definition at line 77 of file new_canon.h.

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

hasRingNbr

bool RDKit::Canon::canon_atom::hasRingNbr

Definition at line 79 of file new_canon.h.

index

int RDKit::Canon::canon_atom::index

Definition at line 76 of file new_canon.h.

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

isRingStereoAtom

bool RDKit::Canon::canon_atom::isRingStereoAtom

Definition at line 80 of file new_canon.h.

nbrIds

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

Definition at line 81 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 83 of file new_canon.h.

p_symbol

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

Definition at line 82 of file new_canon.h.

revistedNeighbors

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

Definition at line 84 of file new_canon.h.

totalNumHs

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

Definition at line 78 of file new_canon.h.

---

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

• new_canon.h