@TestClass(value="org.openscience.cdk.fingerprint.EStateFingerprinterTest") public class EStateFingerprinter extends Object implements IFingerprinter
The E-State fragments are those described in and
the SMARTS patterns were taken from
RDKit. Note that this fingerprint simply
indicates the presence or occurrence of the fragments. If you need counts
of the fragments take a look at KierHallSmartsDescriptor
,
which also lists the substructures corresponding to each bit position.
This class assumes that aromaticity perception and atom typing have been performed prior to generating the fingerprint
Constructor and Description |
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EStateFingerprinter() |
Modifier and Type | Method and Description |
---|---|
BitSet |
getFingerprint(IAtomContainer atomContainer)
Calculates the substructure fingerprint for the given AtomContainer.
|
int |
getSize()
Returns the size of the fingerprints calculated.
|
@TestMethod(value="testFingerprint,testGetSize") public EStateFingerprinter()
@TestMethod(value="testFingerprint") public BitSet getFingerprint(IAtomContainer atomContainer) throws CDKException
getFingerprint
in interface IFingerprinter
atomContainer
- IAtomContainer for which the fingerprint should be calculated.CDKException
- TODO@TestMethod(value="testGetSize") public int getSize()
IFingerprinter
getSize
in interface IFingerprinter