Package chemaxon.core.calculations.stereo

Class AtropStereoDescriptor

java.lang.Object

chemaxon.core.calculations.stereo.AbstractAtropStereoDescriptor<CIPStereoValue.AtropStereoValue>

chemaxon.core.calculations.stereo.AtropStereoDescriptor

All Implemented Interfaces:

CIPStereoDescriptor

@PublicApi
public class AtropStereoDescriptor
extends AbstractAtropStereoDescriptor<CIPStereoValue.AtropStereoValue>

Descriptor representing atrop stereo information. That is, the rotation of two aromatic rings connected by a single bond (axis), and at least 3 of the ligands in the ring connected to the axis has a non-ring ligand.

• CIPStereoValue.AtropStereoValue.ODD means that if we watch the molecule in the direction of the axis, and the ligand with the maximum index from the ligand connected to the axis is in the back, then from the higher indexed of the two ligands in the front the higher indexed in the back is clockwise.
• CIPStereoValue.AtropStereoValue.EVEN means that if we watch the molecule in the direction of the axis, and the ligand with the maximum index from the ligand connected to the axis is in the back, then from the higher indexed of the two ligands in the front the higher indexed in the back is counter-clockwise.
• CIPStereoValue.AtropStereoValue.UNKNOWN means that it can not be decided if it is clockwise or counter-clockwise, but there is no wiggly bond - like a 2D structure without wedge information..
• CIPStereoValue.AtropStereoValue.WIGGLY means that there is a wiggly bond on either ligand in the ring connected to the axis, or the axis is wiggly.

Since:

Marvin 5.5, 2011.06.02.

Field Summary

Fields inherited from class chemaxon.core.calculations.stereo.AbstractAtropStereoDescriptor

activeParts, stereoValue

Constructor Summary

Constructors

Constructor	Description
AtropStereoDescriptor(CIPStereoValue.AtropStereoValue value, StereoActivePart activePart1, StereoActivePart activePart2)

Method Summary

Modifier and Type	Method	Description
boolean	equals(Object arg)
boolean	equalsTo(CIPStereoDescriptor o, int[] map)	Compares this value to the given other value with respect to the given search mapping.
int	hashCode()

Methods inherited from class chemaxon.core.calculations.stereo.AbstractAtropStereoDescriptor

getStereoActiveParts, getStereoValue, getType, toString

Methods inherited from class java.lang.Object

clone, finalize, getClass, notify, notifyAll, wait, wait, wait

Constructor Details

AtropStereoDescriptor

public AtropStereoDescriptor(CIPStereoValue.AtropStereoValue value,
 StereoActivePart activePart1,
 StereoActivePart activePart2)

Method Details

equals

public boolean equals(Object arg)

Overrides:

equals in class Object

equalsTo

public boolean equalsTo(CIPStereoDescriptor o,
 int[] map)

Description copied from interface: CIPStereoDescriptor

Compares this value to the given other value with respect to the given search mapping.

hashCode

public int hashCode()

Overrides:

hashCode in class Object