src/08_organize_columns.py

import pandas as pd

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

new_desc = [
    "MolWt","ClogP","TPSA","HBD","HBA",
    "NumRotatableBonds","RingCount","FractionCSP3"
]

base_cols = ["n_atoms","ID","Smiles_molvs","Ecfp_4"]

other_cols = [c for c in df.columns if c not in base_cols + new_desc]

new_order = base_cols + new_desc + other_cols

df = df[new_order]

output_file="./ecfp_and_properties/all_data_merged-cleaned-ecfp4-properties-sorted-columns.parquet"

df.to_parquet(output_file, index=False)