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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) |