public class LingoFingerprinter extends AbstractFingerprinter implements IFingerprinter
While the current implementation converts ring closure symbols to 0's it does not convert 2-letter element symbols to single letters (ala OpenEye).
Constructor and Description |
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LingoFingerprinter()
Initialize the fingerprinter with a default substring length of 4.
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LingoFingerprinter(int n)
Initialize the fingerprinter.
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Modifier and Type | Method and Description |
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IBitFingerprint |
getBitFingerprint(IAtomContainer iAtomContainer)
Returns the bit fingerprint for the given
IAtomContainer . |
ICountFingerprint |
getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
protected List<Map.Entry<String,String>> |
getParameters()
Base classes should override this method to report the parameters they
are configured with.
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Map<String,Integer> |
getRawFingerprint(IAtomContainer atomContainer)
Returns the raw representation of the fingerprint for the given IAtomContainer.
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int |
getSize()
Returns the size (or length) of the fingerprint.
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getFingerprint, getVersionDescription
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
getFingerprint, getVersionDescription
public LingoFingerprinter()
public LingoFingerprinter(int n)
n
- The length of substrings to considerprotected List<Map.Entry<String,String>> getParameters()
AbstractFingerprinter
getParameters
in class AbstractFingerprinter
public IBitFingerprint getBitFingerprint(IAtomContainer iAtomContainer) throws CDKException
IFingerprinter
IAtomContainer
.getBitFingerprint
in interface IFingerprinter
iAtomContainer
- 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 atomContainer) throws CDKException
IFingerprinter
getRawFingerprint
in interface IFingerprinter
atomContainer
- IAtomContainer for which the fingerprint should be calculated.CDKException
public int getSize()
IFingerprinter
getSize
in interface IFingerprinter
public ICountFingerprint getCountFingerprint(IAtomContainer container) throws CDKException
IFingerprinter
IAtomContainer
.getCountFingerprint
in interface IFingerprinter
container
- 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.