@TestClass(value="org.openscience.cdk.fingerprint.MACCSFingerprinterTest") public class MACCSFingerprinter extends Object implements IFingerprinter
Constructor and Description |
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MACCSFingerprinter() |
Modifier and Type | Method and Description |
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BitSet |
getFingerprint(IAtomContainer atomContainer)
Calculates the substructure fingerprint for the given AtomContainer.
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int |
getSize()
Returns the size of the fingerprints calculated.
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@TestMethod(value="testFingerprint") public MACCSFingerprinter()
@TestMethod(value="testFingerprint,testfp2") public BitSet getFingerprint(IAtomContainer atomContainer) throws CDKException
getFingerprint
in interface IFingerprinter
atomContainer
- IAtomContainer for which the fingerprint should be calculated.CDKException
- TODO@TestMethod(value="getsize") public int getSize()
IFingerprinter
getSize
in interface IFingerprinter