Interface | Description |
---|---|
IBitFingerprint |
Interface for bit fingerprint representations.
|
ICountFingerprint |
Interface for count fingerprint representations.
|
IFingerprinter |
Interface for fingerprint calculators.
|
Class | Description |
---|---|
AbstractFingerprinter | |
BitSetFingerprint | |
CircularFingerprinter |
Circular fingerprints: for generating fingerprints that are functionally equivalent to ECFP-2/4/6 and FCFP-2/4/6
fingerprints, which are partially described by Rogers et al.
|
CircularFingerprinter.FP | |
EStateFingerprinter |
This fingerprinter generates 79 bit fingerprints using the E-State
fragments.
|
ExtendedFingerprinter |
Generates an extended fingerprint for a given
IAtomContainer , that
extends the Fingerprinter with additional bits describing ring
features. |
Fingerprinter |
Generates a fingerprint for a given AtomContainer.
|
FingerprinterTool |
Tool with helper methods for IFingerprint.
|
GraphOnlyFingerprinter |
Specialized version of the
Fingerprinter which does not take bond orders
into account. |
HybridizationFingerprinter |
Generates a fingerprint for a given
IAtomContainer . |
IntArrayCountFingerprint | |
IntArrayFingerprint | |
KlekotaRothFingerprinter |
SMARTS based substructure fingerprint based on Chemical substructures
that enrich for biological activity [Klekota, Justin and Roth, Frederick P., Chemical substructures that enrich for biological activity, Bioinformatics, 2008, 24:2518-2525, doi:10.1093/bioinformatics/btn479].
|
LingoFingerprinter |
An implementation of the LINGO fingerprint [Vidal, D. and Thormann, M. and Pons, M., LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities, J. Chem. Inf. Model., 2005, 45:386-393, doi:10.1021/ci0496797].
|
MACCSFingerprinter |
This fingerprinter generates 166 bit MACCS keys.
|
PubchemFingerprinter |
Generates a Pubchem fingerprint for a molecule.
|
RandomNumber |
Generates pseudorandom numbers using the MersenneTwister method from commons-math.
|
ShortestPathFingerprinter |
Generates a fingerprint for a given
IAtomContainer . |
ShortestPathWalker | |
SignatureFingerprinter |
An implementation of a
AtomSignature -based fingerprint. |
SimpleAtomCanonicalizer |
This code returns a sorted set of atoms for a container according to its
symbol and hybridization states.
|
SimpleAtomComparator |
This code returns a sorted set of atoms for a container according to its
symbol and hybridization states.
|
StandardSubstructureSets |
Default sets of atom containers aimed for use with the substructure.
|
SubstructureFingerprinter |
IFingerprinter that gives a bit set which has a size equal to the number
of substructures it was constructed from. |
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