Package | Description |
---|---|
org.openscience.cdk.fingerprint | |
org.openscience.cdk.modeling.builder3d | |
org.openscience.cdk.similarity |
Modifier and Type | Class and Description |
---|---|
class |
BitSetFingerprint |
class |
IntArrayFingerprint |
Modifier and Type | Method and Description |
---|---|
IBitFingerprint |
LingoFingerprinter.getBitFingerprint(IAtomContainer iAtomContainer) |
IBitFingerprint |
SignatureFingerprinter.getBitFingerprint(IAtomContainer atomContainer) |
IBitFingerprint |
SubstructureFingerprinter.getBitFingerprint(IAtomContainer atomContainer)
Returns the bit fingerprint for the given
IAtomContainer . |
IBitFingerprint |
CircularFingerprinter.getBitFingerprint(IAtomContainer mol)
Calculates the circular fingerprint for the given
IAtomContainer , and folds the result into a single bitset
(see getSize()). |
IBitFingerprint |
ExtendedFingerprinter.getBitFingerprint(IAtomContainer container)
Generates a fingerprint of the default size for the given
AtomContainer, using path and ring metrics.
|
IBitFingerprint |
MACCSFingerprinter.getBitFingerprint(IAtomContainer container)
Returns the bit fingerprint for the given
IAtomContainer . |
IBitFingerprint |
ShortestPathFingerprinter.getBitFingerprint(IAtomContainer ac)
Generates a shortest path based BitSet fingerprint for the given AtomContainer.
|
IBitFingerprint |
EStateFingerprinter.getBitFingerprint(IAtomContainer atomContainer)
Returns the bit fingerprint for the given
IAtomContainer . |
IBitFingerprint |
AtomPairs2DFingerprinter.getBitFingerprint(IAtomContainer container) |
IBitFingerprint |
PubchemFingerprinter.getBitFingerprint(IAtomContainer atomContainer)
Calculate 881 bit Pubchem fingerprint for a molecule.
|
IBitFingerprint |
Fingerprinter.getBitFingerprint(IAtomContainer container)
Generates a fingerprint of the default size for the given AtomContainer.
|
IBitFingerprint |
IFingerprinter.getBitFingerprint(IAtomContainer container)
Returns the bit fingerprint for the given
IAtomContainer . |
IBitFingerprint |
Fingerprinter.getBitFingerprint(IAtomContainer container,
AllRingsFinder ringFinder)
Generates a fingerprint of the default size for the given AtomContainer.
|
IBitFingerprint |
ExtendedFingerprinter.getBitFingerprint(IAtomContainer atomContainer,
IRingSet ringSet,
List<IRingSet> rslist)
Generates a fingerprint of the default size for the given
AtomContainer, using path and ring metrics.
|
static IBitFingerprint |
FingerprinterTool.makeBitFingerprint(Map<String,Integer> features)
Convert a mapping of features and their counts to a 1024-bit binary fingerprint.
|
static IBitFingerprint |
FingerprinterTool.makeBitFingerprint(Map<String,Integer> features,
int len)
Convert a mapping of features and their counts to a binary fingerprint.
|
static IBitFingerprint |
FingerprinterTool.makeBitFingerprint(Map<String,Integer> features,
int len,
int bits)
Convert a mapping of features and their counts to a binary fingerprint.
|
Modifier and Type | Method and Description |
---|---|
void |
BitSetFingerprint.and(IBitFingerprint fingerprint) |
void |
IntArrayFingerprint.and(IBitFingerprint fingerprint) |
void |
IBitFingerprint.and(IBitFingerprint fingerprint)
Performs a logical AND of the bits in this target bit set with
the bits in the argument fingerprint.
|
void |
BitSetFingerprint.or(IBitFingerprint fingerprint) |
void |
IntArrayFingerprint.or(IBitFingerprint fingerprint) |
void |
IBitFingerprint.or(IBitFingerprint fingerprint)
Performs a logical OR of the bits in this target bit set with
the bits in the argument fingerprint.
|
Constructor and Description |
---|
BitSetFingerprint(IBitFingerprint fingerprint) |
IntArrayFingerprint(IBitFingerprint fingerprint) |
Modifier and Type | Method and Description |
---|---|
List<IBitFingerprint> |
TemplateExtractor.makeFingerprintsFromSdf(boolean anyAtom,
boolean anyAtomAnyBond,
Map<String,Integer> timings,
BufferedReader fin,
int limit) |
Modifier and Type | Method and Description |
---|---|
static double |
Tanimoto.calculate(IBitFingerprint fingerprint1,
IBitFingerprint fingerprint2)
Evaluates Tanimoto coefficient for two
IBitFingerprint . |
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