Package com.actelion.research.chem.descriptor

Class DescriptorHandlerFunctionalGroups

java.lang.Object

com.actelion.research.chem.descriptor.DescriptorHandlerFunctionalGroups

All Implemented Interfaces:

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

public class DescriptorHandlerFunctionalGroups
extends java.lang.Object
implements DescriptorHandler<int[][],StereoMolecule>

Field Summary

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

FAILED_BYTES, FAILED_STRING

Constructor Summary

Constructors

Constructor	Description
DescriptorHandlerFunctionalGroups()

Method Summary

Modifier and Type	Method	Description
boolean	calculationFailed(int[][] d)
int[][]	createDescriptor(StereoMolecule mol)	This descriptor contains non-hashed counts of predefined overlapping small fragments of organic functional groups.
int[][]	decode(byte[] bytes)
int[][]	decode(java.lang.String s)
java.lang.String	encode(int[][] d)
static DescriptorHandlerFunctionalGroups	getDefaultInstance()
DescriptorInfo	getInfo()
float	getSimilarity(int[][] dl1, int[][] dl2)
DescriptorHandler<int[][],StereoMolecule>	getThreadSafeCopy()
java.lang.String	getVersion()

Methods inherited from class java.lang.Object

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

Constructor Detail

DescriptorHandlerFunctionalGroups

public DescriptorHandlerFunctionalGroups()

Method Detail

getDefaultInstance

public static DescriptorHandlerFunctionalGroups getDefaultInstance()

calculationFailed

public boolean calculationFailed(int[][] d)

Specified by:

calculationFailed in interface DescriptorHandler<int[][],StereoMolecule>

createDescriptor

public int[][] createDescriptor(StereoMolecule mol)

This descriptor contains non-hashed counts of predefined overlapping small fragments of organic functional groups. Areas of a molecule that consist of aliphatic carbon atoms without pi-electrons or hetero atoms are neglected by the descriptor generation.

Specified by:

createDescriptor in interface DescriptorHandler<int[][],StereoMolecule>

decode

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

Specified by:

decode in interface DescriptorHandler<int[][],StereoMolecule>

decode

public int[][] decode(byte[] bytes)

Specified by:

decode in interface DescriptorHandler<int[][],StereoMolecule>

encode

public java.lang.String encode(int[][] d)

Specified by:

encode in interface DescriptorHandler<int[][],StereoMolecule>

getInfo

public DescriptorInfo getInfo()

Specified by:

getInfo in interface DescriptorHandler<int[][],StereoMolecule>

Specified by:

getInfo in interface ISimilarityCalculator<int[][]>

getVersion

public java.lang.String getVersion()

Specified by:

getVersion in interface DescriptorHandler<int[][],StereoMolecule>

getSimilarity

public float getSimilarity(int[][] dl1,
                           int[][] dl2)

Specified by:

getSimilarity in interface ISimilarityCalculator<int[][]>

getThreadSafeCopy

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

Specified by:

getThreadSafeCopy in interface DescriptorHandler<int[][],StereoMolecule>

Specified by:

getThreadSafeCopy in interface ISimilarityCalculator<int[][]>

Returns:

a deep copy for parallel computing.