SubstanceEncoding

class baybe.parameters.enum.SubstanceEncoding

Bases: ParameterEncoding

Available encodings for substance parameters from scikit-fingerprints package.

Public attributes and properties

ATOMPAIR	skfp.fingerprints.AtomPairFingerprint
AUTOCORR	skfp.fingerprints.AutocorrFingerprint
AVALON	skfp.fingerprints.AvalonFingerprint
E3FP	skfp.fingerprints.E3FPFingerprint
ECFP	skfp.fingerprints.ECFPFingerprint
ELECTROSHAPE	skfp.fingerprints.ElectroShapeFingerprint
MORGAN_FP	Deprecated! Uses skfp.fingerprints.ECFPFingerprint with fp_size=1024 and radius=4.
ERG	skfp.fingerprints.ERGFingerprint
ESTATE	skfp.fingerprints.EStateFingerprint
FUNCTIONALGROUPS	skfp.fingerprints.FunctionalGroupsFingerprint
GETAWAY	skfp.fingerprints.GETAWAYFingerprint
GHOSECRIPPEN	skfp.fingerprints.GhoseCrippenFingerprint
KLEKOTAROTH	skfp.fingerprints.KlekotaRothFingerprint
LAGGNER	skfp.fingerprints.LaggnerFingerprint
LAYERED	skfp.fingerprints.LayeredFingerprint
LINGO	skfp.fingerprints.LingoFingerprint
MACCS	skfp.fingerprints.MACCSFingerprint
MAP	skfp.fingerprints.MAPFingerprint
MHFP	skfp.fingerprints.MHFPFingerprint
MORSE	skfp.fingerprints.MORSEFingerprint
MQNS	skfp.fingerprints.MQNsFingerprint
MORDRED	skfp.fingerprints.MordredFingerprint
PATTERN	skfp.fingerprints.PatternFingerprint
PHARMACOPHORE	skfp.fingerprints.PharmacophoreFingerprint
PHYSIOCHEMICALPROPERTIES	skfp.fingerprints.PhysiochemicalPropertiesFingerprint
PUBCHEM	skfp.fingerprints.PubChemFingerprint
RDF	skfp.fingerprints.RDFFingerprint
RDKIT	Deprecated! Uses skfp.fingerprints.RDKit2DDescriptors.
RDKITFINGERPRINT	skfp.fingerprints.RDKitFingerprint
RDKIT2DDESCRIPTORS	skfp.fingerprints.RDKit2DDescriptorsFingerprint
SECFP	skfp.fingerprints.SECFPFingerprint
TOPOLOGICALTORSION	skfp.fingerprints.TopologicalTorsionFingerprint
USR	skfp.fingerprints.USRFingerprint
USRCAT	skfp.fingerprints.USRCATFingerprint
VSA	skfp.fingerprints.VSAFingerprint
WHIM	skfp.fingerprints.WHIMFingerprint

__new__(value)

ATOMPAIR = 'ATOMPAIR'

skfp.fingerprints.AtomPairFingerprint

AUTOCORR = 'AUTOCORR'

skfp.fingerprints.AutocorrFingerprint

AVALON = 'AVALON'

skfp.fingerprints.AvalonFingerprint

E3FP = 'E3FP'

skfp.fingerprints.E3FPFingerprint

ECFP = 'ECFP'

skfp.fingerprints.ECFPFingerprint

ELECTROSHAPE = 'ELECTROSHAPE'

skfp.fingerprints.ElectroShapeFingerprint

ERG = 'ERG'

skfp.fingerprints.ERGFingerprint

ESTATE = 'ESTATE'

skfp.fingerprints.EStateFingerprint

FUNCTIONALGROUPS = 'FUNCTIONALGROUPS'

skfp.fingerprints.FunctionalGroupsFingerprint

GETAWAY = 'GETAWAY'

skfp.fingerprints.GETAWAYFingerprint

GHOSECRIPPEN = 'GHOSECRIPPEN'

skfp.fingerprints.GhoseCrippenFingerprint

KLEKOTAROTH = 'KLEKOTAROTH'

skfp.fingerprints.KlekotaRothFingerprint

LAGGNER = 'LAGGNER'

skfp.fingerprints.LaggnerFingerprint

LAYERED = 'LAYERED'

skfp.fingerprints.LayeredFingerprint

LINGO = 'LINGO'

skfp.fingerprints.LingoFingerprint

MACCS = 'MACCS'

skfp.fingerprints.MACCSFingerprint

MAP = 'MAP'

skfp.fingerprints.MAPFingerprint

MHFP = 'MHFP'

skfp.fingerprints.MHFPFingerprint

MORDRED = 'MORDRED'

skfp.fingerprints.MordredFingerprint

MORGAN_FP = 'MORGAN_FP'

Deprecated! Uses skfp.fingerprints.ECFPFingerprint with fp_size=1024 and radius=4.

MORSE = 'MORSE'

skfp.fingerprints.MORSEFingerprint

MQNS = 'MQNS'

skfp.fingerprints.MQNsFingerprint

PATTERN = 'PATTERN'

skfp.fingerprints.PatternFingerprint

PHARMACOPHORE = 'PHARMACOPHORE'

skfp.fingerprints.PharmacophoreFingerprint

PHYSIOCHEMICALPROPERTIES = 'PHYSIOCHEMICALPROPERTIES'

skfp.fingerprints.PhysiochemicalPropertiesFingerprint

PUBCHEM = 'PUBCHEM'

skfp.fingerprints.PubChemFingerprint

RDF = 'RDF'

skfp.fingerprints.RDFFingerprint

RDKIT = 'RDKIT'

Deprecated! Uses skfp.fingerprints.RDKit2DDescriptors.

RDKIT2DDESCRIPTORS = 'RDKIT2DDESCRIPTORS'

skfp.fingerprints.RDKit2DDescriptorsFingerprint

RDKITFINGERPRINT = 'RDKITFINGERPRINT'

skfp.fingerprints.RDKitFingerprint

SECFP = 'SECFP'

skfp.fingerprints.SECFPFingerprint

TOPOLOGICALTORSION = 'TOPOLOGICALTORSION'

skfp.fingerprints.TopologicalTorsionFingerprint

USR = 'USR'

skfp.fingerprints.USRFingerprint

USRCAT = 'USRCAT'

skfp.fingerprints.USRCATFingerprint

VSA = 'VSA'

skfp.fingerprints.VSAFingerprint

WHIM = 'WHIM'

skfp.fingerprints.WHIMFingerprint