Update 2_generate_frag_sdf.py

globus-labs · Sep 26, 2023 · ca23c6c · ca23c6c
1 parent df26ed1
commit ca23c6c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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)