import pandas as pd def expand_array_column(df: pd.DataFrame, column_name: str, prefix: str = None) -> pd.DataFrame: """ Expand a column of sequence-like values into multiple scalar columns. Parameters: - df: pandas DataFrame with a column of list/array-like entries. - column_name: name of the column to expand. - prefix: optional prefix for new columns; defaults to column_name. Returns: - A new DataFrame with the original column dropped and new columns added. """ # Extract the list/array values sequences = df[column_name].tolist() if not sequences: raise ValueError(f"Column '{column_name}' is empty.") # Determine vector length vec_length = len(sequences[0]) # Use provided prefix or fallback to column name prefix = prefix or column_name new_column_names = [f"{prefix}_{i}" for i in range(vec_length)] # Build expanded DataFrame expanded_df = pd.DataFrame(sequences, index=df.index, columns=new_column_names) # Drop original column and concatenate df_dropped = df.drop(columns=[column_name]) result_df = pd.concat([df_dropped, expanded_df], axis=1) return result_df df=pd.read_parquet("./ecfp_and_properties/all_data_merged-cleaned-ecfp4-properties-sorted-columns.parquet") result_df=expand_array_column(df,"Ecfp_4","ECFP") output_file="./ecfp_and_properties/all_data_merged-cleaned-ecfp4-properties-sorted-columns-expanded-ecfp.parquet" result_df.to_parquet(output_file, index=False)