src/02_load_data.py

import datasets
import yaml

import pyarrow as pa
import pyarrow.parquet as pq
from sklearn.model_selection import train_test_split
import pandas as pd

with open("parameters.yaml") as parameters_file:
    parameters = yaml.safe_load(parameters_file)


df = pd.read_csv("hf://datasets/aanyam/ESSENCEDock_595Project/ESSENCEDock_dataset_final.csv")

train_df, test_df = train_test_split(df, test_size=0.2, stratify=df['Target Name'], random_state=42)

data_train = train_df[train_df["Target Name"].isin(parameters['targets'])]
pq.write_table(
    pa.Table.from_pandas(data_train),
    "intermediate_data/data_train.parquet")


data_test = test_df[test_df["Target Name"].isin(parameters['targets'])]
pq.write_table(
    pa.Table.from_pandas(data_test),
    "intermediate_data/data_test.parquet")