RDKit
Open-source cheminformatics and machine learning.
RDKit::CIPLabeler::CIPMol Class Reference

#include <CIPMol.h>

Public Member Functions

 CIPMol ()=delete
 
 CIPMol (ROMol &mol)
 
boost::rational< int > getFractionalAtomicNum (Atom *atom) const
 
unsigned getNumAtoms () const
 
unsigned getNumBonds () const
 
AtomgetAtom (int idx) const
 
CXXAtomIterator< MolGraph, Atom * > atoms () const
 
BondgetBond (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: