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}

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 509 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 510 of file new_canon.h.

Member Function Documentation

operator()()

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

inline

Definition at line 518 of file new_canon.h.

References RDKit::Canon::updateAtomNeighborIndex().

Member Data Documentation

df_useAtomMaps

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

Definition at line 505 of file new_canon.h.

df_useChirality

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

Definition at line 503 of file new_canon.h.

df_useChiralityRings

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

Definition at line 504 of file new_canon.h.

df_useChiralPresence

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

Definition at line 507 of file new_canon.h.

df_useIsotopes

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

Definition at line 502 of file new_canon.h.

df_useNbrs

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

Definition at line 501 of file new_canon.h.

df_useNonStereoRanks

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

Definition at line 506 of file new_canon.h.

dp_atoms

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

Definition at line 497 of file new_canon.h.

dp_atomsInPlay

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

Definition at line 499 of file new_canon.h.

dp_bondsInPlay

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

Definition at line 500 of file new_canon.h.

dp_mol

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

Definition at line 498 of file new_canon.h.

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

• new_canon.h