Package org.openscience.cdk.fingerprint

Class AtomPairs2DFingerprinter

java.lang.Object

org.openscience.cdk.fingerprint.AbstractFingerprinter

org.openscience.cdk.fingerprint.AtomPairs2DFingerprinter

All Implemented Interfaces:

IFingerprinter

public class AtomPairs2DFingerprinter
extends AbstractFingerprinter
implements IFingerprinter

Generates an atom pair 2D fingerprint as implemented in PaDEL given an IAtomContainer, that extends the Fingerprinter.

Author:

Lyle Burgoon (lyle.d.burgoon@usace.army.mil)

See Also:

Fingerprinter

Source code:

main

Belongs to CDK module:

fingerprint

Keywords:

fingerprint, similarity

Created on:

2018-02-05

Constructor Summary

Constructors

Constructor	Description
AtomPairs2DFingerprinter()

Method Summary

Modifier and Type	Method	Description
IBitFingerprint	getBitFingerprint(IAtomContainer container)
ICountFingerprint	getCountFingerprint(IAtomContainer mol)
Map<String,Integer>	getRawFingerprint(IAtomContainer mol)
int	getSize()

Methods inherited from class org.openscience.cdk.fingerprint.AbstractFingerprinter

getFingerprint, getParameters, getVersionDescription

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.fingerprint.IFingerprinter

getFingerprint, getVersionDescription

Constructor Detail

AtomPairs2DFingerprinter

public AtomPairs2DFingerprinter()

Method Detail

getSize

public int getSize()

Specified by:

getSize in interface IFingerprinter

getBitFingerprint

public IBitFingerprint getBitFingerprint(IAtomContainer container)
                                  throws CDKException

Specified by:

getBitFingerprint in interface IFingerprinter

Throws:

CDKException

getRawFingerprint

public Map<String,Integer> getRawFingerprint(IAtomContainer mol)
                                            throws CDKException

Specified by:

getRawFingerprint in interface IFingerprinter

Throws:

CDKException

getCountFingerprint

public ICountFingerprint getCountFingerprint(IAtomContainer mol)
                                      throws CDKException

Specified by:

getCountFingerprint in interface IFingerprinter

Throws:

CDKException