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RDKit
Open-source cheminformatics and machine learning.
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#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 |
Definition at line 77 of file new_canon.h.
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inline |
Definition at line 90 of file new_canon.h.
References RDKIT_GRAPHMOL_EXPORT, RDKit::Canon::updateAtomNeighborIndex(), and RDKit::Canon::updateAtomNeighborNumSwaps().
const Atom* RDKit::Canon::canon_atom::atom |
Definition at line 78 of file new_canon.h.
std::vector<bondholder> RDKit::Canon::canon_atom::bonds |
unsigned int RDKit::Canon::canon_atom::degree |
Definition at line 80 of file new_canon.h.
Referenced by RDKit::Canon::BreakTies(), and RDKit::Canon::RefinePartitions().
bool RDKit::Canon::canon_atom::hasRingNbr |
Definition at line 82 of file new_canon.h.
int RDKit::Canon::canon_atom::index |
Definition at line 79 of file new_canon.h.
Referenced by RDKit::Canon::BreakTies(), and RDKit::Canon::RefinePartitions().
bool RDKit::Canon::canon_atom::isRingStereoAtom |
Definition at line 83 of file new_canon.h.
int* RDKit::Canon::canon_atom::nbrIds |
Definition at line 84 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 86 of file new_canon.h.
const std::string* RDKit::Canon::canon_atom::p_symbol |
Definition at line 85 of file new_canon.h.
std::vector<int> RDKit::Canon::canon_atom::revistedNeighbors |
Definition at line 87 of file new_canon.h.
unsigned int RDKit::Canon::canon_atom::totalNumHs |
Definition at line 81 of file new_canon.h.