RDKit::Canon::canon_atom Class Reference

#include <new_canon.h>

Public Member Functions
	canon_atom ()
	~canon_atom ()

Public Attributes
const Atom *	atom {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< bondholder >	bonds

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.

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

• new_canon.h