import requests import os import time import random import argparse import pandas as pd from fake_useragent import UserAgent from requests.adapters import HTTPAdapter from requests.packages.urllib3.util.retry import Retry from tqdm import tqdm from concurrent.futures import ThreadPoolExecutor, as_completed def download(pdb, outdir): url = BASE_URL + pdb + "-F1-model_v4.pdb" out_path = os.path.join(outdir, f"{pdb}.pdb") message = f"{pdb} successfully downloaded" if os.path.exists(out_path): return f"{out_path} already exists, skipping" # Use a random user agent ua = UserAgent() session = requests.Session() retries = Retry(total=5, backoff_factor=1, status_forcelist=[429, 500, 502, 503, 504]) session.mount('http://', HTTPAdapter(max_retries=retries)) session.mount('https://', HTTPAdapter(max_retries=retries)) try: response = session.get(url, headers={'User-Agent': ua.random}) response.raise_for_status() with open(out_path, 'wb') as file: file.write(response.content) except Exception as e: return f"{pdb} failed, {e}" # Sleep for 1-2 seconds with 20% probability if random.uniform(0, 1) < 0.2: time.sleep(random.uniform(1, 2)) return message if __name__ == '__main__': parser = argparse.ArgumentParser(description='Download files from AlphaFold.') parser.add_argument('-i', '--uniprot_id', help='Single UniProt ID to download') parser.add_argument('-f', '--uniprot_id_file', type=str, help='Input file containing a list of UniProt ids') parser.add_argument('-o', '--out_dir', type=str, default='.', help='Output directory') parser.add_argument('-e', '--error_file', type=str, default=None, help='File to store names of proteins that failed to download') parser.add_argument('-l', '--index_level', type=int, default=0, help='Build an index of the downloaded files') parser.add_argument('-n', '--num_workers', type=int, default=12, help='Number of workers to use for downloading') args = parser.parse_args() if not args.uniprot_id and not args.uniprot_id_file: print("Error: Must provide either uniprot_id or uniprot_id_file") exit(1) BASE_URL = "https://alphafold.ebi.ac.uk/files/AF-" error_proteins = [] error_messages = [] def download_af_structure(uniprot_id, args): out_dir = args.out_dir for index in range(args.index_level): index_dir_name = "".join(list(uniprot_id)[:index + 1]) out_dir = os.path.join(out_dir, index_dir_name) os.makedirs(out_dir, exist_ok=True) message = download(uniprot_id, out_dir) return uniprot_id, message if args.uniprot_id: uniprot_id, message = download_af_structure(args.uniprot_id, args) print(message) if "failed" in message: error_proteins.append(uniprot_id) error_messages.append(message) elif args.uniprot_id_file: pdbs = open(args.uniprot_id_file, 'r').read().splitlines() with ThreadPoolExecutor(max_workers=args.num_workers) as executor: future_to_pdb = {executor.submit(download_af_structure, pdb, args): pdb for pdb in pdbs} with tqdm(total=len(pdbs), desc="Downloading Files") as bar: for future in as_completed(future_to_pdb): pdb, message = future.result() bar.set_description(message) if "failed" in message: error_proteins.append(pdb) error_messages.append(message) bar.update(1) if args.error_file and error_proteins: error_dict = {"protein": error_proteins, "error": error_messages} error_dir = os.path.dirname(args.error_file) os.makedirs(error_dir, exist_ok=True) pd.DataFrame(error_dict).to_csv(args.error_file, index=False)