""" The vocabulary building scripts. """ import os from grover.data.torchvocab import MolVocab def build(): import argparse parser = argparse.ArgumentParser() parser.add_argument('--data_path', default="../../dataset/grover_new_dataset/druglike_merged_refine2.csv", type=str) parser.add_argument('--vocab_save_folder', default="../../dataset/grover_new_dataset", type=str) parser.add_argument('--dataset_name', type=str, default=None, help="Will be the first part of the vocab file name. If it is None," "the vocab files will be: atom_vocab.pkl and bond_vocab.pkl") parser.add_argument('--vocab_max_size', type=int, default=None) parser.add_argument('--vocab_min_freq', type=int, default=1) args = parser.parse_args() # fin = open(args.data_path, 'r') # lines = fin.readlines() for vocab_type in ['atom', 'bond']: vocab_file = f"{vocab_type}_vocab.pkl" if args.dataset_name is not None: vocab_file = args.dataset_name + '_' + vocab_file vocab_save_path = os.path.join(args.vocab_save_folder, vocab_file) os.makedirs(os.path.dirname(vocab_save_path), exist_ok=True) vocab = MolVocab(file_path=args.data_path, max_size=args.vocab_max_size, min_freq=args.vocab_min_freq, num_workers=100, vocab_type=vocab_type) print(f"{vocab_type} vocab size", len(vocab)) vocab.save_vocab(vocab_save_path) if __name__ == '__main__': build()