Featurize

Class to convert SMILES to Morgan fingerprints

FeaturizeResult(items, skipped=dict())

Dataclass holding the results of a featurization pass.

items

Dictionary of compound id as key and their Morgan fingerprint as value

n_compounds

Total compounds seen (featurized + skipped).

skipped = field(default_factory=dict)

Dictionary of compound id as key and the reason for skipping as value.

MorganFeaturizer(radius=2, fp_size=2048)

Class to convert SMILES to Morgan fingerprints.

PARAMETER	DESCRIPTION
radius	Morgan radius to use . Default is 2 which is ECFP4. TYPE: int DEFAULT: 2
fp_size	Fingerprint length in bits. TYPE: int DEFAULT: 2048

fp_size = fp_size

radius = radius

featurize(raw)

Featurize a batch of SMILES keyed by their compound id.

PARAMETER	DESCRIPTION
raw	dictionary of compound id as key and their SMILES as value. TYPE: dict[str, str]

RETURNS	DESCRIPTION
FeaturizeResult	A FeaturizeResult object containing the fingerprints and any skipped compounds.