Fingerprints

Classes for computing molecular fingerprints.

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AtomPairFingerprint	Atom Pair fingerprint.
AutocorrFingerprint	Autocorrelation fingerprint.
AvalonFingerprint	Avalon fingerprint.
E3FPFingerprint	E3FP (Extended 3-Dimensional FingerPrint) fingerprint.
ECFPFingerprint	Extended Connectivity FingerPrint (ECFP).
ElectroShapeFingerprint	ElectroShape fingerprint.
ERGFingerprint	Extended-Reduced Graph (ERG) fingerprint.
EStateFingerprint	Electrotopological State (EState) fingerprint.
GETAWAYFingerprint	GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) fingerprint.
GhoseCrippenFingerprint	Ghose-Crippen fingerprint.
KlekotaRothFingerprint	Klekota-Roth Fingerprint
LaggnerFingerprint	Substructure fingerprint with definitions by Christian Laggner.
LayeredFingerprint	Layered fingerprint.
LingoFingerprint	Lingo fingerprint.
MACCSFingerprint	MACCS fingerprint.
MAPFingerprint	MinHashed Atom Pair fingerprint (MAP).
MHFPFingerprint	MinHashed FingerPrint (MHFP).
MordredFingerprint	Mordred fingerprint.
MORSEFingerprint	MoRSE (Molecule Representation of Structures based on Electron diffraction) fingerprint.
MQNsFingerprint	Molecular Quantum Numbers (MQNs) fingerprint.
PatternFingerprint	Pattern fingerprint.
PharmacophoreFingerprint	Pharmacophore fingerprint.
PhysiochemicalPropertiesFingerprint	Physiochemical properties fingerprint.
PubChemFingerprint	PubChem fingerprint, also known as CACTVS fingerprint.
RDFFingerprint	RDF (Radial Distribution Function descriptors) fingerprint.
RDKitFingerprint	RDKit fingerprint.
SECFPFingerprint	SMILES Extended Connectivity FingerPrint (SECFP).
TopologicalTorsionFingerprint	Topological Torsion fingerprint.
USRFingerprint	USR (Ultrafast Shape Recognition) fingerprint.
USRCATFingerprint	USRCAT (Ultrafast Shape Recognition with CREDO Atom Types) fingerprint.
VSAFingerprint	VSA (Van der Waals Surface Area) fingerprint.
WHIMFingerprint	WHIM (Weighted Holistic Invariant Molecular descriptors) fingerprint.