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

#include <StereoGroup.h>

Public Member Functions

 StereoGroup ()
 
 StereoGroup (StereoGroupType grouptype, std::vector< Atom * > &&atoms)
 
 StereoGroup (StereoGroupType grouptype, const std::vector< Atom * > &atoms)
 
StereoGroupType getGroupType () const
 
const std::vector< Atom * > & getAtoms () const
 
bool operator== (const StereoGroup &other) const
 
bool operator!= (const StereoGroup &other) const
 

Detailed Description

StereoGroup is a collection of atoms with a known stereochemical relationship

Used to help represent a sample with unknown stereochemistry, or that is a mix of diastereomers.

Definition at line 41 of file StereoGroup.h.

Constructor & Destructor Documentation

◆ StereoGroup() [1/3]

RDKit::StereoGroup::StereoGroup ( )
inline

Definition at line 47 of file StereoGroup.h.

References RDKit::STEREO_ABSOLUTE.

◆ StereoGroup() [2/3]

RDKit::StereoGroup::StereoGroup ( StereoGroupType  grouptype,
std::vector< Atom * > &&  atoms 
)

◆ StereoGroup() [3/3]

RDKit::StereoGroup::StereoGroup ( StereoGroupType  grouptype,
const std::vector< Atom * > &  atoms 
)

Member Function Documentation

◆ getAtoms()

const std::vector<Atom*>& RDKit::StereoGroup::getAtoms ( ) const

◆ getGroupType()

StereoGroupType RDKit::StereoGroup::getGroupType ( ) const

◆ operator!=()

bool RDKit::StereoGroup::operator!= ( const StereoGroup other) const
inline

Definition at line 58 of file StereoGroup.h.

◆ operator==()

bool RDKit::StereoGroup::operator== ( const StereoGroup other) const
inline

Definition at line 55 of file StereoGroup.h.


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