Package com.actelion.research.chem.descriptor

Class FingerPrintGenerator

java.lang.Object

com.actelion.research.chem.descriptor.FingerPrintGenerator

public class FingerPrintGenerator
extends java.lang.Object

Generator of a path-based Fingerprint Not thread safe!

Constructor Summary

Constructors

Constructor	Description
FingerPrintGenerator()

Method Summary

Modifier and Type	Method	Description
static byte[]	getBitSetBits(java.util.BitSet bs)
java.util.BitSet	getFingerprint(StereoMolecule mol)	Generates a fingerprint of the default size for the given ExtendedMolecule
java.util.BitSet	getFingerprint(StereoMolecule mol, int size)	Generates the fingerprint of a molecule
static void	main(java.lang.String[] args)

Methods inherited from class java.lang.Object

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

Constructor Detail

FingerPrintGenerator

public FingerPrintGenerator()

Method Detail

getFingerprint

public java.util.BitSet getFingerprint(StereoMolecule mol)

Generates a fingerprint of the default size for the given ExtendedMolecule

Parameters:

mol - The ExtendedMolecule for which a Fingerprint is generated

Returns:

The Fingerprint (A one-dimensional bit array)

getFingerprint

public java.util.BitSet getFingerprint(StereoMolecule mol,
                                       int size)

Generates the fingerprint of a molecule

Parameters:

mol - The ExtendedMolecule for which a Fingerprint is generated

size - The desired size of the fingerprint

Returns:

The Fingerprint (A one-dimensional bit array)

getBitSetBits

public static byte[] getBitSetBits(java.util.BitSet bs)

main

public static void main(java.lang.String[] args)