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}
bool	df_useNonStereoRanks {false}
bool	df_useChiralPresence {true}
bool	df_useAtomMapsOnDummies {true}

Detailed Description

Definition at line 285 of file new_canon.h.

Constructor & Destructor Documentation

AtomCompareFunctor() [1/2]

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

inline

Definition at line 518 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 519 of file new_canon.h.

References dp_atoms, dp_atomsInPlay, dp_bondsInPlay, and dp_mol.

Member Function Documentation

operator()()

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

inline

Definition at line 527 of file new_canon.h.

References RDKit::Canon::bondholder::compare(), df_useNbrs, dp_atoms, dp_atomsInPlay, and RDKit::Canon::updateAtomNeighborIndex().

Member Data Documentation

df_useAtomMaps

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

Definition at line 513 of file new_canon.h.

df_useAtomMapsOnDummies

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

Definition at line 516 of file new_canon.h.

df_useChirality

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

Definition at line 511 of file new_canon.h.

df_useChiralityRings

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

Definition at line 512 of file new_canon.h.

df_useChiralPresence

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

Definition at line 515 of file new_canon.h.

df_useIsotopes

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

Definition at line 510 of file new_canon.h.

df_useNbrs

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

Definition at line 509 of file new_canon.h.

Referenced by operator()().

df_useNonStereoRanks

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

Definition at line 514 of file new_canon.h.

dp_atoms

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

Definition at line 505 of file new_canon.h.

Referenced by AtomCompareFunctor(), and operator()().

dp_atomsInPlay

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

Definition at line 507 of file new_canon.h.

Referenced by AtomCompareFunctor(), and operator()().

dp_bondsInPlay

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

Definition at line 508 of file new_canon.h.

Referenced by AtomCompareFunctor().

dp_mol

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

Definition at line 506 of file new_canon.h.

Referenced by AtomCompareFunctor().

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

• new_canon.h