RDKit::StereoGroup Class Reference

#include <StereoGroup.h>

Public Member Functions
	StereoGroup ()
	StereoGroup (StereoGroupType grouptype, std::vector< Atom * > &&atoms, std::vector< Bond * > &&bonds, unsigned readId=0)
	StereoGroup (StereoGroupType grouptype, const std::vector< Atom * > &atoms, std::vector< Bond * > &bonds, unsigned readId=0)
	StereoGroup (const StereoGroup &other)=default
StereoGroup &	operator= (const StereoGroup &other)=default
	StereoGroup (StereoGroup &&other)=default
StereoGroup &	operator= (StereoGroup &&other)=default
StereoGroupType	getGroupType () const
const std::vector< Atom * > &	getAtoms () const
const std::vector< Bond * > &	getBonds () const
unsigned	getReadId () const
unsigned	getWriteId () const
void	setWriteId (unsigned id)
bool	operator== (const StereoGroup &other) const
bool	operator!= (const StereoGroup &other) const

Friends
RDKIT_GRAPHMOL_EXPORT void	removeAtomFromGroups (const Atom *atom, std::vector< StereoGroup > &groups)

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 44 of file StereoGroup.h.

Constructor & Destructor Documentation

StereoGroup() [1/5]

RDKit::StereoGroup::StereoGroup ( )

inline

Definition at line 56 of file StereoGroup.h.

StereoGroup() [2/5]

RDKit::StereoGroup::StereoGroup	(	StereoGroupType	grouptype,
		std::vector< Atom * > &&	atoms,
		std::vector< Bond * > &&	bonds,
		unsigned	readId = 0 )

StereoGroup() [3/5]

RDKit::StereoGroup::StereoGroup	(	StereoGroupType	grouptype,
		const std::vector< Atom * > &	atoms,
		std::vector< Bond * > &	bonds,
		unsigned	readId = 0 )

StereoGroup() [4/5]

RDKit::StereoGroup::StereoGroup ( const StereoGroup & other )

default

StereoGroup() [5/5]

RDKit::StereoGroup::StereoGroup ( StereoGroup && other )

default

Member Function Documentation

getAtoms()

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

(

)

const

getBonds()

const std::vector< Bond * > & RDKit::StereoGroup::getBonds

(

)

const

getGroupType()

StereoGroupType RDKit::StereoGroup::getGroupType

(

)

const

getReadId()

unsigned RDKit::StereoGroup::getReadId ( ) const

inline

Definition at line 72 of file StereoGroup.h.

getWriteId()

unsigned RDKit::StereoGroup::getWriteId ( ) const

inline

Definition at line 73 of file StereoGroup.h.

operator!=()

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

inline

Definition at line 82 of file StereoGroup.h.

operator=() [1/2]

StereoGroup & RDKit::StereoGroup::operator= ( const StereoGroup & other )

default

operator=() [2/2]

StereoGroup & RDKit::StereoGroup::operator= ( StereoGroup && other )

default

operator==()

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

inline

Definition at line 78 of file StereoGroup.h.

setWriteId()

void RDKit::StereoGroup::setWriteId ( unsigned id )

inline

Definition at line 74 of file StereoGroup.h.

Friends And Related Symbol Documentation

removeAtomFromGroups

RDKIT_GRAPHMOL_EXPORT void removeAtomFromGroups ( const Atom * atom, std::vector< StereoGroup > & groups )

friend

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

• StereoGroup.h