Function input_args

evaluate.py:139–141

()

    pool = multiprocessing.Pool(args.workers)

    def input_args():
        for smiles in smiles2pairs.keys():
            yield smiles2pairs[smiles], args.use_ff, 0.5 if args.dataset_name == "qm9" else 1.25

    for res in tqdm(pool.imap(get_rmsd_min, input_args(), chunksize=10), total=len(smiles2pairs)):
        cov_list.append(res[0])