public class AtomPairs2DFingerprinter extends AbstractFingerprinter implements IFingerprinter
IAtomContainer
, that
extends the Fingerprinter
.Fingerprinter
Constructor and Description |
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AtomPairs2DFingerprinter() |
Modifier and Type | Method and Description |
---|---|
IBitFingerprint |
getBitFingerprint(IAtomContainer container)
Returns the bit fingerprint for the given
IAtomContainer . |
ICountFingerprint |
getCountFingerprint(IAtomContainer mol)
Returns the count fingerprint for the given
IAtomContainer . |
Map<String,Integer> |
getRawFingerprint(IAtomContainer mol)
Returns the raw representation of the fingerprint for the given IAtomContainer.
|
int |
getSize()
Returns the size (or length) of the fingerprint.
|
getFingerprint, getParameters, getVersionDescription
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
getFingerprint, getVersionDescription
public int getSize()
IFingerprinter
getSize
in interface IFingerprinter
public IBitFingerprint getBitFingerprint(IAtomContainer container) throws CDKException
IFingerprinter
IAtomContainer
.getBitFingerprint
in interface IFingerprinter
container
- IAtomContainer
for which the fingerprint should be calculated.CDKException
- may be thrown if there is an error during aromaticity detection
or (for key based fingerprints) if there is a SMARTS parsing errorpublic Map<String,Integer> getRawFingerprint(IAtomContainer mol) throws CDKException
IFingerprinter
getRawFingerprint
in interface IFingerprinter
mol
- IAtomContainer for which the fingerprint should be calculated.CDKException
public ICountFingerprint getCountFingerprint(IAtomContainer mol) throws CDKException
IFingerprinter
IAtomContainer
.getCountFingerprint
in interface IFingerprinter
mol
- IAtomContainer
for which the fingerprint should be calculated.CDKException
- if there is an error during aromaticity detection
or (for key based fingerprints) if there is a SMARTS parsing error.Copyright © 2021. All rights reserved.