Package chemaxon.calculations.stereo.stereocenters

Class TetrahedralStereoCenter

java.lang.Object

chemaxon.calculations.stereo.stereocenters.TetrahedralStereoCenter

All Implemented Interfaces:

StereoCenter

@Beta
@PublicApi
public class TetrahedralStereoCenter
extends Object
implements StereoCenter

Tetrahedral stereo center implementation.

Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.

Since:

Marvin 6.2

Constructor Summary

Constructors

Constructor	Description
TetrahedralStereoCenter(AtomSelection selection, CIPStereoValue.TetrahedralStereoIUPACValue value)	Constructs a new instance of tetrahedral stereo center.
TetrahedralStereoCenter(AtomSelection selection, CIPStereoValue.TetrahedralStereoIUPACValue value, EnhancedStereo enhancedStereo)	Constructs a new instance of tetrahedral stereo center.
TetrahedralStereoCenter(AtomSelection selection, CIPStereoValue.TetrahedralStereoIUPACValue value, EnhancedStereo enhancedStereo, List<AttachedData> attachedData)	Constructs a new instance of tetrahedral stereo center with attached data.
TetrahedralStereoCenter(AtomSelection selection, CIPStereoValue.TetrahedralStereoIUPACValue value, Optional<EnhancedStereo> enhancedStereo, List<AttachedData> attachedData)	Constructs a new instance of tetrahedral stereo center with attached data.

Method Summary

Modifier and Type	Method	Description
void	accept(StereoCenterVisitor v)	Accepts visitors.
List<AttachedData>	getAttachedData()	Gets the attached data.
CIPStereoValue.TetrahedralStereoIUPACValue	getCIPValue()	Returns the stereo center value.
Optional<EnhancedStereo>	getEnhancedStereo()	Returns the enhanced stereo group (optional).
AtomSelection	getSelection()	Gets a selection which contains index of center atom and indexes of ligands.
String	toString()

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Details

TetrahedralStereoCenter

public TetrahedralStereoCenter(AtomSelection selection,
 CIPStereoValue.TetrahedralStereoIUPACValue value,
 Optional<EnhancedStereo> enhancedStereo,
 List<AttachedData> attachedData)

Constructs a new instance of tetrahedral stereo center with attached data.

Parameters:

selection - atom selection

value - stereo value

enhancedStereo - (optional) enhanced stereo

attachedData - attached data

TetrahedralStereoCenter

public TetrahedralStereoCenter(AtomSelection selection,
 CIPStereoValue.TetrahedralStereoIUPACValue value,
 EnhancedStereo enhancedStereo,
 List<AttachedData> attachedData)

Constructs a new instance of tetrahedral stereo center with attached data.

Parameters:

selection - atom selection

value - stereo value

enhancedStereo - enhanced stereo

attachedData - attached data

TetrahedralStereoCenter

public TetrahedralStereoCenter(AtomSelection selection,
 CIPStereoValue.TetrahedralStereoIUPACValue value,
 EnhancedStereo enhancedStereo)

Constructs a new instance of tetrahedral stereo center.

Parameters:

selection - atom selection

value - stereo value

enhancedStereo - enhanced stereo

TetrahedralStereoCenter

public TetrahedralStereoCenter(AtomSelection selection,
 CIPStereoValue.TetrahedralStereoIUPACValue value)

Constructs a new instance of tetrahedral stereo center.

Parameters:

selection - atom selection

value - stereo value

Method Details

getSelection

public AtomSelection getSelection()

Description copied from interface: StereoCenter

Gets a selection which contains index of center atom and indexes of ligands.

Specified by:

getSelection in interface StereoCenter

Returns:

an AtomSelection class

See Also:

• StereoCenter.getSelection()

getAttachedData

public List<AttachedData> getAttachedData()

Description copied from interface: StereoCenter

Gets the attached data.

Specified by:

getAttachedData in interface StereoCenter

Returns:

attached data

See Also:

• StereoCenter.getAttachedData()

getCIPValue

public CIPStereoValue.TetrahedralStereoIUPACValue getCIPValue()

Description copied from interface: StereoCenter

Returns the stereo center value.

Specified by:

getCIPValue in interface StereoCenter

Returns:

stereo value

See Also:

• StereoCenter.getCIPValue()

getEnhancedStereo

public Optional<EnhancedStereo> getEnhancedStereo()

Returns the enhanced stereo group (optional).

Returns:

enhanced stereo group

toString

public String toString()

Overrides:

toString in class Object

accept

public void accept(StereoCenterVisitor v)

Description copied from interface: StereoCenter

Accepts visitors.

Specified by:

accept in interface StereoCenter

Parameters:

v - stereo center visitor

See Also:

• StereoCenter.accept(StereoCenterVisitor)