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

#include <new_canon.h>

Public Member Functions

 canon_atom ()
 

Public Attributes

const Atomatom
 
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< bondholderbonds
 

Detailed Description

Definition at line 74 of file new_canon.h.

Constructor & Destructor Documentation

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

Member Data Documentation

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

Definition at line 75 of file new_canon.h.

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().

bool RDKit::Canon::canon_atom::hasRingNbr

Definition at line 79 of file new_canon.h.

int RDKit::Canon::canon_atom::index

Definition at line 76 of file new_canon.h.

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

bool RDKit::Canon::canon_atom::isRingStereoAtom

Definition at line 80 of file new_canon.h.

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

Definition at line 81 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 83 of file new_canon.h.

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

Definition at line 82 of file new_canon.h.

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

Definition at line 84 of file new_canon.h.

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: