RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
Public Member Functions | Public Attributes | List of all members
RDKit::Canon::SpecialSymmetryAtomCompareFunctor Class Reference

#include <new_canon.h>

Public Member Functions

 SpecialSymmetryAtomCompareFunctor ()
 
 SpecialSymmetryAtomCompareFunctor (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}
 

Detailed Description

Definition at line 192 of file new_canon.h.

Constructor & Destructor Documentation

◆ SpecialSymmetryAtomCompareFunctor() [1/2]

RDKit::Canon::SpecialSymmetryAtomCompareFunctor::SpecialSymmetryAtomCompareFunctor ( )
inline

Definition at line 199 of file new_canon.h.

◆ SpecialSymmetryAtomCompareFunctor() [2/2]

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

Definition at line 200 of file new_canon.h.

Member Function Documentation

◆ operator()()

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

Definition at line 208 of file new_canon.h.

References PRECONDITION, and RDKit::Canon::updateAtomNeighborIndex().

Member Data Documentation

◆ dp_atoms

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

Definition at line 194 of file new_canon.h.

◆ dp_atomsInPlay

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

Definition at line 196 of file new_canon.h.

◆ dp_bondsInPlay

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

Definition at line 197 of file new_canon.h.

◆ dp_mol

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

Definition at line 195 of file new_canon.h.

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