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# jupyter:
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#       extension: .py
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# # DATASET FROM CHEMBL
#
# ## Libraries

import pandas as pd
from sklearn.model_selection import train_test_split
from sklearn.pipeline import Pipeline

data = pd.read_csv('dataset.csv')
display(data)

# +
train, test = train_test_split(data, random_state=1)
known, unknown = train_test_split(train, test_size=0.1, random_state=1)

X_known = known.drop(["molecule_id", "pXC50"], axis=1)
X_unknown = unknown.drop(["molecule_id", "pXC50"], axis=1)
X_test = test.drop(["molecule_id", "pXC50"], axis=1)

y_known = known["pXC50"]
y_unknown = unknown["pXC50"]
y_test = test["pXC50"]
# -

pipelines = [
    Pipeline
]

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