@TestClass(value="org.openscience.cdk.fingerprint.LingoFingerprinterTest") public class LingoFingerprinter extends Object 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 |
---|
LingoFingerprinter()
Initialize the fingerprinter with a defult substring length of 4.
|
LingoFingerprinter(int n)
Initialize the fingerprinter.
|
Modifier and Type | Method and Description |
---|---|
IBitFingerprint |
getBitFingerprint(IAtomContainer iAtomContainer)
Returns the bit fingerprint for the given
IAtomContainer . |
ICountFingerprint |
getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
Map<String,Integer> |
getRawFingerprint(IAtomContainer atomContainer)
Returns the raw representation of the fingerprint for the given IAtomContainer.
|
int |
getSize()
Returns the size of the fingerprints calculated.
|
@TestMethod(value="testFingerprint") public LingoFingerprinter()
@TestMethod(value="testFingerprint") public LingoFingerprinter(int n)
n
- The length of substrings to considerpublic 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 error@TestMethod(value="testFingerprint") public Map<String,Integer> getRawFingerprint(IAtomContainer atomContainer) throws CDKException
IFingerprinter
getRawFingerprint
in interface IFingerprinter
atomContainer
- IAtomContainer for which the fingerprint should be calculated.CDKException
@TestMethod(value="testGetSize") 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 © 2014. All Rights Reserved.