com.chemaxon.calculations.stereoisomers

Class StereoisomerSettings

java.lang.Object

com.chemaxon.calculations.stereoisomers.StereoisomerSettings

@Beta
public class StereoisomerSettings
extends Object

Settings class for StereoisomerEnumeration.

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 14.12.15

Author:

Laszlo Antal

Nested Class Summary

Nested Classes

Modifier and Type	Class and Description
static class	StereoisomerSettings.StereoisomerType Types of stereoisomers.

Method Summary

Methods

Modifier and Type	Method and Description
static StereoisomerSettings	create() Creates new object with default settings.
Optional<Integer>	maxStereoisomerCount()
boolean	outputIn3d()
boolean	protectDoubleBondStereo()
boolean	protectTetrahedralStereo()
StereoisomerSettings	setMaxStereoisomerCount(int maxStereoisomerCount) Maximum number of stereoisomers.
StereoisomerSettings	setOutputIn3d(boolean outputIn3d) 3D structures are generated (invalid 3D structure are filtered)
StereoisomerSettings	setProtectDoubleBondStereo(boolean protectDoubleBondStereo) Protect double bond stereo.
StereoisomerSettings	setProtectTetrahedralStereo(boolean protectTetrahedralStereo) Protect tetrahedral stereo centers.
StereoisomerSettings	setStereoisomerType(EnumSet<StereoisomerSettings.StereoisomerType> types) Sets which types of stereoiseomers should be generated.
StereoisomerSettings	setVerify3d(boolean verify3d) Invalid 3D structures of generated stereoisomers are filtered.
EnumSet<StereoisomerSettings.StereoisomerType>	stereoisomerTypes()
String	toString()
boolean	verify3d()

Methods inherited from class java.lang.Object

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

Method Detail

create

public static StereoisomerSettings create()

Creates new object with default settings.

Returns:

new StereoisomerSettings object

stereoisomerTypes

public EnumSet<StereoisomerSettings.StereoisomerType> stereoisomerTypes()

protectTetrahedralStereo

public boolean protectTetrahedralStereo()

protectDoubleBondStereo

public boolean protectDoubleBondStereo()

maxStereoisomerCount

public Optional<Integer> maxStereoisomerCount()

verify3d

public boolean verify3d()

outputIn3d

public boolean outputIn3d()

setStereoisomerType

public StereoisomerSettings setStereoisomerType(EnumSet<StereoisomerSettings.StereoisomerType> types)

Sets which types of stereoiseomers should be generated. Available values:

• TETRAHEDRAL : tetrahedral stereoisomers are generated
• CISTRANS : double bond stereoisomers are generated

Parameters:

types - are the stereoisomerism types (represented by an enumset)

setProtectTetrahedralStereo

public StereoisomerSettings setProtectTetrahedralStereo(boolean protectTetrahedralStereo)

Protect tetrahedral stereo centers.

Parameters:

protectTetrahedralStereo -

Returns:

new StereoisomerSettings object

setProtectDoubleBondStereo

public StereoisomerSettings setProtectDoubleBondStereo(boolean protectDoubleBondStereo)

Protect double bond stereo.

Parameters:

protectDoubleBondStereo -

Returns:

new StereoisomerSettings object

setMaxStereoisomerCount

public StereoisomerSettings setMaxStereoisomerCount(int maxStereoisomerCount)

Maximum number of stereoisomers.

Parameters:

maxStereoisomerCount -

Returns:

new StereoisomerSettings object

setVerify3d

public StereoisomerSettings setVerify3d(boolean verify3d)

Invalid 3D structures of generated stereoisomers are filtered.

Parameters:

verify3d -

Returns:

new StereoisomerSettings object

setOutputIn3d

public StereoisomerSettings setOutputIn3d(boolean outputIn3d)

3D structures are generated (invalid 3D structure are filtered)

Parameters:

outputIn3d -

Returns:

new StereoisomerSettings object

toString

public String toString()

Overrides:

toString in class Object

See Also:

Object.toString()