diff --git a/2_generate_frag_sdf.py b/2_generate_frag_sdf.py index 46d8bbda..65ff073c 100644 --- a/2_generate_frag_sdf.py +++ b/2_generate_frag_sdf.py @@ -33,7 +33,7 @@ smiles.append(line.strip()) # subprocess.run([f'python -W ignore utils/rdkit_conf_parallel.py {INPUT_SMILES} {OUTPUT_TEMPLATE} --cores {CORES}'], shell=True, stdout=PIPE, stderr=PIPE) - compute_confs_worker(smifile=smiles, sdffile=f"{OUTPUT_TEMPLATE}" + ".csv", pid=f"{CORES}") + compute_confs_worker(smifile=smiles, sdffile=os.path.join(OUT_DIR, f"{OUTPUT_TEMPLATE}" + ".csv"), pid=f"{CORES}") for sdf in glob('*.sdf'): shutil.move(sdf, TARGET_DIR)