Package | Description |
---|---|
org.openscience.cdk.fingerprint | |
org.openscience.cdk.similarity |
Modifier and Type | Class and Description |
---|---|
class |
IntArrayCountFingerprint |
Modifier and Type | Method and Description |
---|---|
ICountFingerprint |
SubstructureFingerprinter.getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
ICountFingerprint |
ShortestPathFingerprinter.getCountFingerprint(IAtomContainer iac) |
ICountFingerprint |
PubchemFingerprinter.getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
ICountFingerprint |
MACCSFingerprinter.getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
ICountFingerprint |
ExtendedFingerprinter.getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
ICountFingerprint |
EStateFingerprinter.getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
ICountFingerprint |
CircularFingerprinter.getCountFingerprint(IAtomContainer mol)
Calculates the circular fingerprint for the given
IAtomContainer , and returns a datastructure that enumerates all
of the fingerprints, and their counts (i.e. |
ICountFingerprint |
SignatureFingerprinter.getCountFingerprint(IAtomContainer container) |
ICountFingerprint |
Fingerprinter.getCountFingerprint(IAtomContainer container) |
ICountFingerprint |
LingoFingerprinter.getCountFingerprint(IAtomContainer container) |
ICountFingerprint |
IFingerprinter.getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
static ICountFingerprint |
FingerprinterTool.makeCountFingerprint(Map<String,Integer> features)
Wrap a mapping of features and their counts to a continuous (count based) fingerprint.
|
Modifier and Type | Method and Description |
---|---|
void |
IntArrayCountFingerprint.merge(ICountFingerprint fp) |
void |
ICountFingerprint.merge(ICountFingerprint fp)
Merge all from
fp into the current fingerprint. |
Modifier and Type | Method and Description |
---|---|
static double |
Tanimoto.calculate(ICountFingerprint fp1,
ICountFingerprint fp2)
Evaluate continuous Tanimoto coefficient for two feature,count fingerprint representations.
|
static double |
Tanimoto.method1(ICountFingerprint fp1,
ICountFingerprint fp2)
Calculates Tanimoto distance for two count fingerprints using method 1.
|
static double |
Tanimoto.method2(ICountFingerprint fp1,
ICountFingerprint fp2)
Calculates Tanimoto distance for two count fingerprints using method 2 [J.A. Grant, J.A. Haigh, B.T. Pickup, A. Nicholls and R.A. Sayle, Lingos, Finite State Machines, and Fast Similarity Searching, J. Chem. Inf. Model., 2006, 46:1912-1918, doi:10.1021/ci6002152].
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