Package chemaxon.struc

Class BicycloStereoDescriptor

java.lang.Object

chemaxon.struc.BicycloStereoDescriptor

@PublicApi
public class BicycloStereoDescriptor
extends Object

This class is the atom index based representation which can be assigned to 'endo', 'exo', 'syn', 'anti' ligands of bicyclo[x.y.z]alkanes in case of 0 dimension molecules. The descriptor is a record of the elements as follows - ring connection atom of the ligand - orientation of the ligand (towards lowest bridge, etc.) - atom array of the first bridge - atom array of the second bridge

Bridges are identified by the highest contained atom index, higher bridge is the one with the highest atom index, lower is the other one.

Since:

Marvin 5.5

Field Summary

Fields

Modifier and Type	Field	Description
static final int	TOWARDS_EITHER_BRIDGE	Direction of the ligand is not defined, it can be oriented towards both of the bridges (e.g.
static final int	TOWARDS_HIGHER_BRIDGE	The ligand is towards the bridge with the higher index.
static final int	TOWARDS_LOWER_BRIDGE	The ligand is towards the bridge with the lower index.

Constructor Summary

Constructors

Constructor	Description
BicycloStereoDescriptor(MolAtom connectionAtom, int stereoValue, MolAtom[] bridge1, MolAtom[] bridge2)	Creates a new stereo descriptor for bicyclo stereo.

Method Summary

Modifier and Type	Method	Description
boolean	compareTo(BicycloStereoDescriptor bicycloStereoDescriptor)	Compares two bicyclostereo descriptors.
MolAtom	getConnectionAtom()	Returns the ring atom connected to the ligand.
int	getConnectionAtomIndex()	Returns the ring atom index connected to the ligand.
int[]	getHighBridgeAtomIndexes()	Return the atom indexes of the atoms of the bridge with the higher index.
MolAtom[]	getHighBridgeAtoms()	Return the atoms of the bridge with the higher index.
int[]	getLowBridgeAtomIndexes()	Return the atom indexes of the atoms of the bridge with the lower index.
MolAtom[]	getLowBridgeAtoms()	Return the atoms of the bridge with the lower index.
int	getStereoValue()	Return the bicyclo stereo value.
String	toString()

Methods inherited from class java.lang.Object

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

Field Details

TOWARDS_HIGHER_BRIDGE

public static final int TOWARDS_HIGHER_BRIDGE

The ligand is towards the bridge with the higher index.

See Also:

• Constant Field Values

TOWARDS_LOWER_BRIDGE

public static final int TOWARDS_LOWER_BRIDGE

The ligand is towards the bridge with the lower index.

See Also:

• Constant Field Values

TOWARDS_EITHER_BRIDGE

public static final int TOWARDS_EITHER_BRIDGE

Direction of the ligand is not defined, it can be oriented towards both of the bridges (e.g. it is connected to the ring system by a wiggly bond).

See Also:

• Constant Field Values

Constructor Details

BicycloStereoDescriptor

public BicycloStereoDescriptor(MolAtom connectionAtom,
 int stereoValue,
 MolAtom[] bridge1,
 MolAtom[] bridge2)

Creates a new stereo descriptor for bicyclo stereo.

Parameters:

connectionAtom - the ring atom connected to the ligand

stereoValue - the stereo value

bridge1 - the atoms of the first bridge

bridge2 - the atoms of the other bridge

Method Details

getConnectionAtom

public MolAtom getConnectionAtom()

Returns the ring atom connected to the ligand.

Returns:

the connection atom.

getConnectionAtomIndex

public int getConnectionAtomIndex()

Returns the ring atom index connected to the ligand.

Returns:

the connection atom index.

getStereoValue

public int getStereoValue()

Return the bicyclo stereo value.

Returns:

the bicyclo stereo value.

See Also:

• TOWARDS_LOWER_BRIDGE
• TOWARDS_HIGHER_BRIDGE
• TOWARDS_EITHER_BRIDGE

getHighBridgeAtoms

public MolAtom[] getHighBridgeAtoms()

Return the atoms of the bridge with the higher index.

Returns:

the atoms of the bridge with the higher index.

getLowBridgeAtoms

public MolAtom[] getLowBridgeAtoms()

Return the atoms of the bridge with the lower index.

Returns:

the atoms of the bridge with the lower index.

getHighBridgeAtomIndexes

public int[] getHighBridgeAtomIndexes()

Return the atom indexes of the atoms of the bridge with the higher index.

Returns:

the atoms of the bridge with the higher index.

getLowBridgeAtomIndexes

public int[] getLowBridgeAtomIndexes()

Return the atom indexes of the atoms of the bridge with the lower index.

Returns:

the atoms of the bridge with the lower index.

toString

public String toString()

Overrides:

toString in class Object

compareTo

public boolean compareTo(BicycloStereoDescriptor bicycloStereoDescriptor)

Compares two bicyclostereo descriptors.

Parameters:

bicycloStereoDescriptor - the descriptor to be compared

Returns:

true if the argument descriptors is equal to this descriptor, false otherwise