public interface IFingerprinter
Modifier and Type | Method and Description |
---|---|
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 container)
Returns the raw representation of the fingerprint for the given IAtomContainer.
|
int |
getSize()
Returns the size of the fingerprints calculated.
|
IBitFingerprint getBitFingerprint(IAtomContainer container) throws CDKException
IAtomContainer
.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 errorUnsupportedOperationException
- if the Fingerprinter can not produce bit fingerprintsICountFingerprint getCountFingerprint(IAtomContainer container) throws CDKException
IAtomContainer
.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.UnsupportedOperationException
- if the Fingerprinter can not produce count fingerprintsMap<String,Integer> getRawFingerprint(IAtomContainer container) throws CDKException
container
- IAtomContainer for which the fingerprint should be calculated.CDKException
int getSize()
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