RDKit::Canon::canon_atom Struct Reference

#include <new_canon.h>

Public Attributes
const Atom *	atom {nullptr}
int	index {-1}
unsigned int	degree {0}
unsigned int	totalNumHs {0}
bool	hasRingNbr {false}
bool	isRingStereoAtom {false}
unsigned int	whichStereoGroup {0}
StereoGroupType	typeOfStereoGroup {StereoGroupType::STEREO_ABSOLUTE}
std::span< int >	nbrIds
const std::string *	p_symbol
std::vector< int >	neighborNum
std::vector< int >	revistedNeighbors
BondholderVector	bonds

Detailed Description

Definition at line 116 of file new_canon.h.

Member Data Documentation

atom

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

Definition at line 117 of file new_canon.h.

bonds

BondholderVector RDKit::Canon::canon_atom::bonds

Definition at line 130 of file new_canon.h.

degree

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

Definition at line 119 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 121 of file new_canon.h.

index

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

Definition at line 118 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 122 of file new_canon.h.

nbrIds

std::span<int> RDKit::Canon::canon_atom::nbrIds

Definition at line 125 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 128 of file new_canon.h.

p_symbol

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

Initial value:

{
      nullptr}

Definition at line 126 of file new_canon.h.

revistedNeighbors

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

Definition at line 129 of file new_canon.h.

totalNumHs

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

Definition at line 120 of file new_canon.h.

typeOfStereoGroup

StereoGroupType RDKit::Canon::canon_atom::typeOfStereoGroup {StereoGroupType::STEREO_ABSOLUTE}

Definition at line 124 of file new_canon.h.

whichStereoGroup

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

Definition at line 123 of file new_canon.h.

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

• new_canon.h