@TestClass(value="org.openscience.cdk.fingerprint.ExtendedFingerprinterTest") public class ExtendedFingerprinter extends Object implements IFingerprinter
IAtomContainer
, that
extends the Fingerprinter
with additional bits describing ring
features.Fingerprinter
Constructor and Description |
---|
ExtendedFingerprinter()
Creates a fingerprint generator of length
DEFAULT_SIZE
and with a search depth of DEFAULT_SEARCH_DEPTH . |
ExtendedFingerprinter(int size) |
ExtendedFingerprinter(int size,
int searchDepth)
Constructs a fingerprint generator that creates fingerprints of
the given size, using a generation algorithm with the given search
depth.
|
Modifier and Type | Method and Description |
---|---|
BitSet |
getFingerprint(IAtomContainer container)
Generates a fingerprint of the default size for the given
AtomContainer, using path and ring metrics.
|
BitSet |
getFingerprint(IAtomContainer atomContainer,
IRingSet ringSet,
List<IRingSet> rslist)
Generates a fingerprint of the default size for the given
AtomContainer, using path and ring metrics.
|
int |
getSize()
Returns the size of the fingerprints calculated.
|
public ExtendedFingerprinter()
DEFAULT_SIZE
and with a search depth of DEFAULT_SEARCH_DEPTH
.public ExtendedFingerprinter(int size)
public ExtendedFingerprinter(int size, int searchDepth)
size
- The desired size of the fingerprintsearchDepth
- The desired depth of search@TestMethod(value="testGetFingerprint_IAtomContainer") public BitSet getFingerprint(IAtomContainer container) throws CDKException
getFingerprint
in interface IFingerprinter
container
- The AtomContainer for which a Fingerprint is generatedCDKException
- TODO@TestMethod(value="testGetFingerprint_IAtomContainer_IRingSet_List") public BitSet getFingerprint(IAtomContainer atomContainer, IRingSet ringSet, List<IRingSet> rslist) throws CDKException
atomContainer
- The AtomContainer for which a Fingerprint is
generatedringSet
- An SSSR RingSet of ac (if not available, use
getExtendedFingerprint(AtomContainer ac),
which does the calculation)rslist
- A list of all ring systems in acCDKException
- Description of the Exception@TestMethod(value="testGetSize") public int getSize()
IFingerprinter
getSize
in interface IFingerprinter