Update 1_fragmentation.py

globus-labs · Sep 18, 2023 · 28f8330 · 28f8330
1 parent 161456a
commit 28f8330
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/1_fragmentation.py b/1_fragmentation.py
@@ -102,5 +102,8 @@ def fragmentation():
         if not os.path.isfile(f'data/fragments_smi/frag_{node_name}.txt'):
             # generate fragment SMILES
             print('Generating SMILES ... ')
-            prepare_sdf()
+            prepare_sdf(sdf_path=f"data/conformers/conformers_{node_name}.sdf", output_path=f"data/fragments_smi/frag_{node_name}.txt", verbose=True)
             # subprocess.run(f'python utils/prepare_data_from_sdf.py --sdf_path data/conformers/conformers_{node_name}.sdf --output_path data/fragments_smi/frag_{node_name}.txt --verbose',shell=True)
+
+if __name__ == "__main__":
+    fragmentation()