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

#include <new_canon.h>

Public Attributes

const Atomatom {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::unique_ptr< int[]> nbrIds
 
const std::string * p_symbol
 
std::vector< intneighborNum
 
std::vector< intrevistedNeighbors
 
std::vector< bondholderbonds
 

Detailed Description

Definition at line 100 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 114 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

std::unique_ptr<int[]> RDKit::Canon::canon_atom::nbrIds

Definition at line 109 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 112 of file new_canon.h.

◆ p_symbol

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

Definition at line 110 of file new_canon.h.

◆ revistedNeighbors

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

Definition at line 113 of file new_canon.h.

◆ totalNumHs

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

Definition at line 104 of file new_canon.h.

◆ typeOfStereoGroup

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

Definition at line 108 of file new_canon.h.

◆ whichStereoGroup

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

Definition at line 107 of file new_canon.h.


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