src/10_finalize_ml_data.py

import pandas as pd

df=pd.read_parquet("./ecfp_and_properties/all_data_merged-cleaned-ecfp4-properties-sorted-columns-expanded-ecfp.parquet")

ID_col     = df.keys()[1]
chemical_values= df.keys()[3:11]
thermo_values = df.columns[11:26]
ecfp_cols   = df.columns[174:]


selected_cols = [ID_col] + list(chemical_values) + list(thermo_values)+ list(ecfp_cols)

# slice your DataFrame
combined_df = df[selected_cols]
combined_df.to_parquet("./ml_input_data/QML9.parquet") #! final_file