Package | Description |
---|---|
org.openscience.cdk.fingerprint |
Modifier and Type | Class and Description |
---|---|
class |
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.
|
class |
EStateFingerprinter
This fingerprinter generates 79 bit fingerprints using the E-State
fragments.
|
class |
ExtendedFingerprinter
Generates an extended fingerprint for a given
IAtomContainer , that
extends the Fingerprinter with additional bits describing ring
features. |
class |
Fingerprinter
Generates a fingerprint for a given AtomContainer.
|
class |
GraphOnlyFingerprinter
Specialized version of the
Fingerprinter which does not take bond orders
into account. |
class |
HybridizationFingerprinter
Generates a fingerprint for a given
IAtomContainer . |
class |
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].
|
class |
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].
|
class |
MACCSFingerprinter
This fingerprinter generates 166 bit MACCS keys.
|
class |
PubchemFingerprinter
Generates a Pubchem fingerprint for a molecule.
|
class |
ShortestPathFingerprinter
Generates a fingerprint for a given
IAtomContainer . |
class |
SignatureFingerprinter
An implementation of a
AtomSignature -based fingerprint. |
class |
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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