@TestClass(value="org.openscience.cdk.fingerprint.MACCSFingerprinterTest") public class MACCSFingerprinter extends Object implements IFingerprinter
Constructor and Description |
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MACCSFingerprinter() |
MACCSFingerprinter(IChemObjectBuilder builder) |
Modifier and Type | Method and Description |
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IBitFingerprint |
getBitFingerprint(IAtomContainer container)
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 iAtomContainer)
Returns the raw representation of the fingerprint for the given IAtomContainer.
|
int |
getSize()
Returns the size of the fingerprints calculated.
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@TestMethod(value="testFingerprint") public MACCSFingerprinter()
public MACCSFingerprinter(IChemObjectBuilder builder)
@TestMethod(value="testFingerprint,testfp2") public IBitFingerprint getBitFingerprint(IAtomContainer container) throws CDKException
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 error@TestMethod(value="testGetRawFingerprint") public Map<String,Integer> getRawFingerprint(IAtomContainer iAtomContainer) throws CDKException
getRawFingerprint
in interface IFingerprinter
iAtomContainer
- IAtomContainer for which the fingerprint should be calculated.CDKException
@TestMethod(value="getsize") public int getSize()
getSize
in interface IFingerprinter
@TestMethod(value="testGetRawFingerprint") public ICountFingerprint getCountFingerprint(IAtomContainer container) throws CDKException
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.