Data Curation in Polaris
Project description
Auroris
Tools for data curation in the Polaris ecosystem.
Getting started
from auroris.curation import Curator
from auroris.curation.actions import MoleculeCuration, OutlierDetection, Discretization
# Define the curation workflow
curator = Curator(
steps=[
MoleculeCuration(input_column="smiles"),
OutlierDetection(method="zscore", columns=["SOL"]),
Discretization(input_column="SOL", thresholds=[-3]),
],
parallelized_kwargs = { "n_jobs": -1 }
)
# Run the curation
dataset, report = curator(dataset)
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