Package com.actelion.research.chem.descriptor

Class DescriptorHandlerSkeletonSpheres

java.lang.Object

com.actelion.research.chem.descriptor.DescriptorHandlerSkeletonSpheres

All Implemented Interfaces:

DescriptorHandler<byte[],StereoMolecule>, ISimilarityCalculator<byte[]>

public class DescriptorHandlerSkeletonSpheres
extends java.lang.Object
implements DescriptorHandler<byte[],StereoMolecule>

Field Summary

Fields inherited from interface com.actelion.research.chem.descriptor.DescriptorHandler

FAILED_BYTES, FAILED_STRING

Constructor Summary

Constructors

Constructor	Description
DescriptorHandlerSkeletonSpheres()

Method Summary

Modifier and Type	Method	Description
boolean	calculationFailed(byte[] o)
byte[]	createDescriptor(StereoMolecule mol)	This descriptor requires proper up/down bonds, because it encodes stereo parities.
byte[]	decode(byte[] bytes)
byte[]	decode(java.lang.String s)
java.lang.String	encode(byte[] o)
static DescriptorHandlerSkeletonSpheres	getDefaultInstance()
DescriptorInfo	getInfo()
float	getSimilarity(byte[] d1, byte[] d2)
DescriptorHandler<byte[],StereoMolecule>	getThreadSafeCopy()
java.lang.String	getVersion()
float	normalizeValue(double value)

Methods inherited from class java.lang.Object

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

Constructor Detail

DescriptorHandlerSkeletonSpheres

public DescriptorHandlerSkeletonSpheres()

Method Detail

getDefaultInstance

public static DescriptorHandlerSkeletonSpheres getDefaultInstance()

calculationFailed

public boolean calculationFailed(byte[] o)

Specified by:

calculationFailed in interface DescriptorHandler<byte[],StereoMolecule>

createDescriptor

public byte[] createDescriptor(StereoMolecule mol)

This descriptor requires proper up/down bonds, because it encodes stereo parities. If a passed molecule is generated from idcode parsing, make sure that coordinates and up/down/bonds are available, i.e. that the IDCodeParser was instantiated with the respective option.

Specified by:

createDescriptor in interface DescriptorHandler<byte[],StereoMolecule>

decode

public byte[] decode(java.lang.String s)

Specified by:

decode in interface DescriptorHandler<byte[],StereoMolecule>

decode

public byte[] decode(byte[] bytes)

Specified by:

decode in interface DescriptorHandler<byte[],StereoMolecule>

encode

public java.lang.String encode(byte[] o)

Specified by:

encode in interface DescriptorHandler<byte[],StereoMolecule>

getInfo

public DescriptorInfo getInfo()

Specified by:

getInfo in interface DescriptorHandler<byte[],StereoMolecule>

Specified by:

getInfo in interface ISimilarityCalculator<byte[]>

getVersion

public java.lang.String getVersion()

Specified by:

getVersion in interface DescriptorHandler<byte[],StereoMolecule>

getSimilarity

public float getSimilarity(byte[] d1,
                           byte[] d2)

Specified by:

getSimilarity in interface ISimilarityCalculator<byte[]>

normalizeValue

public float normalizeValue(double value)

getThreadSafeCopy

public DescriptorHandler<byte[],StereoMolecule> getThreadSafeCopy()

Specified by:

getThreadSafeCopy in interface DescriptorHandler<byte[],StereoMolecule>

Specified by:

getThreadSafeCopy in interface ISimilarityCalculator<byte[]>

Returns:

a deep copy for parallel computing.