INNER CODE UNIT · Python

save_coords

QizhiPei/FABind · FABind/fabind/fabind_inference.py:385

        save_coords = com_coord_pred_per_sample_list[i] + com_coord_offset_per_sample_list[i]
        sdf_output_path = os.path.join(args.sdf_output_path_post_optim, info.iloc[i]['sdf_name'])
        mol = write_mol(reference_mol=mol_list[i], coords=save_coords, output_file=sdf_output_path)
        if args.sdf_to_mol2:
            convert_sdf_to_mol2(sdf_output_path, sdf_output_path.replace('.sdf', '.mol2'))

end_time = time.time()  # 记录开始时间
logger.log_message(f"End test, time spent: {end_time - start_time}")

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