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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 |