Package org.openscience.cdk.fingerprint

Class GraphOnlyFingerprinter

java.lang.Object

org.openscience.cdk.fingerprint.AbstractFingerprinter

org.openscience.cdk.fingerprint.Fingerprinter

org.openscience.cdk.fingerprint.GraphOnlyFingerprinter

All Implemented Interfaces:

IFingerprinter

public class GraphOnlyFingerprinter
extends Fingerprinter

Specialized version of the Fingerprinter which does not take bond orders into account.

Author:

egonw

See Also:

• Fingerprinter

Source code:

main

Belongs to CDK module:

standard

Keywords:

fingerprint, similarity

Created on:

2007-01-11

Field Summary

Fields inherited from class org.openscience.cdk.fingerprint.Fingerprinter

DEFAULT_SEARCH_DEPTH, DEFAULT_SIZE

Constructor Summary

Constructors

Constructor	Description
GraphOnlyFingerprinter()	Creates a fingerprint generator of length defaultSize and with a search depth of defaultSearchDepth.
GraphOnlyFingerprinter(int size)
GraphOnlyFingerprinter(int size, int searchDepth)

Method Summary

Modifier and Type	Method	Description
BitSet	getBitFingerprint(IAtomContainer container, int size)
protected String	getBondSymbol(IBond bond)	Gets the bondSymbol attribute of the Fingerprinter class.

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

encodePaths, findPathes, getBitFingerprint, getBitFingerprint, getCountFingerprint, getParameters, getRawFingerprint, getSearchDepth, getSize, setHashPseudoAtoms, setPathLimit

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

getFingerprint, 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 Details

GraphOnlyFingerprinter

public GraphOnlyFingerprinter()

Creates a fingerprint generator of length defaultSize and with a search depth of defaultSearchDepth.

GraphOnlyFingerprinter

public GraphOnlyFingerprinter(int size)

GraphOnlyFingerprinter

public GraphOnlyFingerprinter(int size,
 int searchDepth)

Method Details

getBondSymbol

protected String getBondSymbol(IBond bond)

Gets the bondSymbol attribute of the Fingerprinter class. Because we do not consider bond orders to be important, we just return "";

Overrides:

getBondSymbol in class Fingerprinter

Parameters:

bond - Description of the Parameter

Returns:

The bondSymbol value

getBitFingerprint

public BitSet getBitFingerprint(IAtomContainer container,
 int size)
                         throws Exception

Throws:

Exception