import os import pandas as pd import re data_dir = os.getcwd() output_path = os.getcwd() species_list = ["human", "rat_SD", "mouse_BALB_c", "mouse_C57BL_6"] for species in species_list: print(f"Downloading {species} files") list_of_df = [] species_url_file = os.path.join(data_dir, species + "_oas_paired.txt") with open(species_url_file, "r") as f: for csv_file in f.readlines(): print(csv_file) filename = os.path.basename(csv_file) run_id = str(re.search(r"^(.*)_[Pp]aired", filename)[1]) run_data = pd.read_csv( csv_file, header=1, compression="gzip", on_bad_lines="warn", ) run_data = run_data[ [ "sequence_alignment_aa_heavy", "cdr1_aa_heavy", "cdr2_aa_heavy", "cdr3_aa_heavy", "sequence_alignment_aa_light", "cdr1_aa_light", "cdr2_aa_light", "cdr3_aa_light", ] ] run_data = run_data.dropna() def calc_cdr_coordinates(row): for i in range(1, 4): for j in ["heavy", "light"]: row[f"cdr{i}_aa_{j}_start"] = row[ f"sequence_alignment_aa_{j}" ].find(row[f"cdr{i}_aa_{j}"]) row[f"cdr{i}_aa_{j}_end"] = row[f"cdr{i}_aa_{j}_start"] + len( row[f"cdr{i}_aa_{j}"] ) return row run_data = run_data.apply(calc_cdr_coordinates, axis=1) run_data = run_data.drop( columns=[ "cdr1_aa_heavy", "cdr2_aa_heavy", "cdr3_aa_heavy", "cdr1_aa_light", "cdr2_aa_light", "cdr3_aa_light", ] ) run_data.insert( 0, "pair_id", run_id + "_" + run_data.reset_index().index.map(str) ) list_of_df.append(run_data) species_df = pd.concat(list_of_df, ignore_index=True) print(f"{species} output summary:") print(species_df.head()) print(species_df.shape) output_file_name = os.path.join(output_path, species + ".zip") print(f"Creating {output_file_name}") species_df.to_csv(output_file_name, index=False, compression="zip")