RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Public Attributes | List of all members
RDKit::Canon::AtomCompareFunctor Class Reference

#include <new_canon.h>

Public Member Functions

 AtomCompareFunctor ()
 
 AtomCompareFunctor (Canon::canon_atom *atoms, const ROMol &m, const boost::dynamic_bitset<> *atomsInPlay=nullptr, const boost::dynamic_bitset<> *bondsInPlay=nullptr)
 
int operator() (int i, int j) const
 

Public Attributes

Canon::canon_atom * dp_atoms {nullptr}
 
const ROMol * dp_mol {nullptr}
 
const boost::dynamic_bitset * dp_atomsInPlay {nullptr}
 
const boost::dynamic_bitset * dp_bondsInPlay {nullptr}
 
bool df_useNbrs {false}
 
bool df_useIsotopes {true}
 
bool df_useChirality {true}
 
bool df_useChiralityRings {true}
 
bool df_useAtomMaps {true}
 

Detailed Description

Definition at line 283 of file new_canon.h.

Constructor & Destructor Documentation

◆ AtomCompareFunctor() [1/2]

RDKit::Canon::AtomCompareFunctor::AtomCompareFunctor ( )
inline

Definition at line 467 of file new_canon.h.

◆ AtomCompareFunctor() [2/2]

RDKit::Canon::AtomCompareFunctor::AtomCompareFunctor ( Canon::canon_atom * atoms,
const ROMol & m,
const boost::dynamic_bitset<> * atomsInPlay = nullptr,
const boost::dynamic_bitset<> * bondsInPlay = nullptr )
inline

Definition at line 468 of file new_canon.h.

Member Function Documentation

◆ operator()()

int RDKit::Canon::AtomCompareFunctor::operator() ( int i,
int j ) const
inline

Definition at line 480 of file new_canon.h.

References RDKit::Canon::updateAtomNeighborIndex().

Member Data Documentation

◆ df_useAtomMaps

bool RDKit::Canon::AtomCompareFunctor::df_useAtomMaps {true}

Definition at line 465 of file new_canon.h.

◆ df_useChirality

bool RDKit::Canon::AtomCompareFunctor::df_useChirality {true}

Definition at line 463 of file new_canon.h.

◆ df_useChiralityRings

bool RDKit::Canon::AtomCompareFunctor::df_useChiralityRings {true}

Definition at line 464 of file new_canon.h.

◆ df_useIsotopes

bool RDKit::Canon::AtomCompareFunctor::df_useIsotopes {true}

Definition at line 462 of file new_canon.h.

◆ df_useNbrs

bool RDKit::Canon::AtomCompareFunctor::df_useNbrs {false}

Definition at line 461 of file new_canon.h.

◆ dp_atoms

Canon::canon_atom* RDKit::Canon::AtomCompareFunctor::dp_atoms {nullptr}

Definition at line 457 of file new_canon.h.

◆ dp_atomsInPlay

const boost::dynamic_bitset* RDKit::Canon::AtomCompareFunctor::dp_atomsInPlay {nullptr}

Definition at line 459 of file new_canon.h.

◆ dp_bondsInPlay

const boost::dynamic_bitset * RDKit::Canon::AtomCompareFunctor::dp_bondsInPlay {nullptr}

Definition at line 460 of file new_canon.h.

◆ dp_mol

const ROMol* RDKit::Canon::AtomCompareFunctor::dp_mol {nullptr}

Definition at line 458 of file new_canon.h.

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