#include <CIPMol.h>

Public Member Functions
	CIPMol ()=delete

	CIPMol (ROMol &mol)

boost::rational< int >	getFractionalAtomicNum (Atom *atom) const

unsigned	getNumAtoms () const

unsigned	getNumBonds () const

Atom *	getAtom (int idx) const

CXXAtomIterator< MolGraph, Atom * >	atoms () const

Bond *	getBond (int idx) const

CIPMolSpan< Bond *, ROMol::OEDGE_ITER >	getBonds (Atom *atom) const

CIPMolSpan< Atom *, ROMol::ADJ_ITER >	getNeighbors (Atom *atom) const

bool	isInRing (Bond *bond) const

int	getBondOrder (Bond *bond) const

Detailed Description

Definition at line 66 of file CIPMol.h.

Constructor & Destructor Documentation

◆ CIPMol() [1/2]

RDKit::CIPLabeler::CIPMol::CIPMol ( )

delete

◆ CIPMol() [2/2]

RDKit::CIPLabeler::CIPMol::CIPMol ( ROMol & mol )

explicit

Member Function Documentation

◆ atoms()

CXXAtomIterator< MolGraph, Atom * > RDKit::CIPLabeler::CIPMol::atoms ( ) const

◆ getAtom()

Atom * RDKit::CIPLabeler::CIPMol::getAtom ( int idx ) const

◆ getBond()

Bond * RDKit::CIPLabeler::CIPMol::getBond ( int idx ) const

◆ getBondOrder()

int RDKit::CIPLabeler::CIPMol::getBondOrder ( Bond * bond ) const

◆ getBonds()

CIPMolSpan< Bond *, ROMol::OEDGE_ITER > RDKit::CIPLabeler::CIPMol::getBonds ( Atom * atom ) const

◆ getFractionalAtomicNum()

boost::rational< int > RDKit::CIPLabeler::CIPMol::getFractionalAtomicNum ( Atom * atom ) const

◆ getNeighbors()

CIPMolSpan< Atom *, ROMol::ADJ_ITER > RDKit::CIPLabeler::CIPMol::getNeighbors ( Atom * atom ) const

◆ getNumAtoms()

unsigned RDKit::CIPLabeler::CIPMol::getNumAtoms ( ) const

◆ getNumBonds()

unsigned RDKit::CIPLabeler::CIPMol::getNumBonds ( ) const

◆ isInRing()

bool RDKit::CIPLabeler::CIPMol::isInRing ( Bond * bond ) const

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

CIPMol.h

Public Member Functions