RDKit
Open-source cheminformatics and machine learning.
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=NULL, const boost::dynamic_bitset<> *bondsInPlay=NULL)
 
int operator() (int i, int j) const
 

Public Attributes

Canon::canon_atomdp_atoms
 
const ROMoldp_mol
 
const boost::dynamic_bitset * dp_atomsInPlay
 
const boost::dynamic_bitset * dp_bondsInPlay
 
bool df_useNbrs
 
bool df_useIsotopes
 
bool df_useChirality
 
bool df_useChiralityRings
 

Detailed Description

Definition at line 234 of file new_canon.h.

Constructor & Destructor Documentation

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

Definition at line 377 of file new_canon.h.

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

Definition at line 386 of file new_canon.h.

Member Function Documentation

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

Member Data Documentation

bool RDKit::Canon::AtomCompareFunctor::df_useChirality

Definition at line 374 of file new_canon.h.

bool RDKit::Canon::AtomCompareFunctor::df_useChiralityRings

Definition at line 375 of file new_canon.h.

bool RDKit::Canon::AtomCompareFunctor::df_useIsotopes

Definition at line 373 of file new_canon.h.

bool RDKit::Canon::AtomCompareFunctor::df_useNbrs

Definition at line 372 of file new_canon.h.

Canon::canon_atom* RDKit::Canon::AtomCompareFunctor::dp_atoms

Definition at line 369 of file new_canon.h.

const boost::dynamic_bitset* RDKit::Canon::AtomCompareFunctor::dp_atomsInPlay

Definition at line 371 of file new_canon.h.

const boost::dynamic_bitset * RDKit::Canon::AtomCompareFunctor::dp_bondsInPlay

Definition at line 371 of file new_canon.h.

const ROMol* RDKit::Canon::AtomCompareFunctor::dp_mol

Definition at line 370 of file new_canon.h.


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