RDKit::Canon::bondholder Struct Reference

#include <new_canon.h>

Public Member Functions
	bondholder ()
	bondholder (Bond::BondType bt, Bond::BondStereo bs, unsigned int ni, unsigned int nsc, unsigned int bidx)
	bondholder (Bond::BondType bt, unsigned int bs, unsigned int ni, unsigned int nsc, unsigned int bidx)
int	compareStereo (const bondholder &o) const
bool	operator< (const bondholder &o) const

Static Public Member Functions
static bool	greater (const bondholder &lhs, const bondholder &rhs)
static int	compare (const bondholder &x, const bondholder &y, unsigned int div=1)

Public Attributes
Bond::BondType	bondType {Bond::BondType::UNSPECIFIED}
unsigned int	bondStereo
unsigned int	nbrSymClass {0}
unsigned int	nbrIdx {0}
Bond::BondStereo	stype {Bond::BondStereo::STEREONONE}
const canon_atom *	controllingAtoms [4] {nullptr, nullptr, nullptr, nullptr}
const std::string *	p_symbol
unsigned int	bondIdx {0}

Detailed Description

Definition at line 32 of file new_canon.h.

Constructor & Destructor Documentation

bondholder() [1/3]

RDKit::Canon::bondholder::bondholder ( )

inline

Definition at line 44 of file new_canon.h.

Referenced by compare(), compareStereo(), greater(), and operator<().

bondholder() [2/3]

RDKit::Canon::bondholder::bondholder ( Bond::BondType bt, Bond::BondStereo bs, unsigned int ni, unsigned int nsc, unsigned int bidx )

inline

Definition at line 45 of file new_canon.h.

References bondIdx, bondStereo, bondType, nbrIdx, and nbrSymClass.

bondholder() [3/3]

RDKit::Canon::bondholder::bondholder ( Bond::BondType bt, unsigned int bs, unsigned int ni, unsigned int nsc, unsigned int bidx )

inline

Definition at line 52 of file new_canon.h.

References bondIdx, bondStereo, bondType, nbrIdx, and nbrSymClass.

Member Function Documentation

compare()

static int RDKit::Canon::bondholder::compare ( const bondholder & x, const bondholder & y, unsigned int div = 1 )

inlinestatic

Definition at line 67 of file new_canon.h.

References bondholder(), bondStereo, bondType, compareStereo(), nbrSymClass, and p_symbol.

Referenced by greater(), RDKit::Canon::AtomCompareFunctor::operator()(), RDKit::Canon::ChiralAtomCompareFunctor::operator()(), RDKit::Canon::SpecialChiralityAtomCompareFunctor::operator()(), RDKit::Canon::SpecialSymmetryAtomCompareFunctor::operator()(), and operator<().

compareStereo()

int RDKit::Canon::bondholder::compareStereo

(

const bondholder &

o

)

const

References bondholder().

Referenced by compare().

greater()

static bool RDKit::Canon::bondholder::greater ( const bondholder & lhs, const bondholder & rhs )

inlinestatic

Definition at line 63 of file new_canon.h.

References bondholder(), and compare().

operator<()

bool RDKit::Canon::bondholder::operator< ( const bondholder & o ) const

inline

Definition at line 62 of file new_canon.h.

References bondholder(), and compare().

Member Data Documentation

bondIdx

unsigned int RDKit::Canon::bondholder::bondIdx {0}

Definition at line 42 of file new_canon.h.

Referenced by bondholder(), and bondholder().

bondStereo

unsigned int RDKit::Canon::bondholder::bondStereo

Initial value:

{
      static_cast<unsigned int>(Bond::BondStereo::STEREONONE)}

Definition at line 34 of file new_canon.h.

Referenced by bondholder(), bondholder(), and compare().

bondType

Bond::BondType RDKit::Canon::bondholder::bondType {Bond::BondType::UNSPECIFIED}

Definition at line 33 of file new_canon.h.

Referenced by bondholder(), bondholder(), and compare().

controllingAtoms

const canon_atom* RDKit::Canon::bondholder::controllingAtoms[4] {nullptr, nullptr, nullptr, nullptr}

Definition at line 39 of file new_canon.h.

nbrIdx

unsigned int RDKit::Canon::bondholder::nbrIdx {0}

Definition at line 37 of file new_canon.h.

Referenced by bondholder(), and bondholder().

nbrSymClass

unsigned int RDKit::Canon::bondholder::nbrSymClass {0}

Definition at line 36 of file new_canon.h.

Referenced by bondholder(), bondholder(), and compare().

p_symbol

const std::string* RDKit::Canon::bondholder::p_symbol

Initial value:

{
      nullptr}

Definition at line 40 of file new_canon.h.

Referenced by compare().

stype

Bond::BondStereo RDKit::Canon::bondholder::stype {Bond::BondStereo::STEREONONE}

Definition at line 38 of file new_canon.h.

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

• new_canon.h