Update difflinker_sample.py

globus-labs · Oct 18, 2023 · 85dc7d1 · 85dc7d1
1 parent fc6cfb9
commit 85dc7d1
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/mofa/difflinker_sample.py b/mofa/difflinker_sample.py
@@ -16,10 +16,10 @@ def sampler(nodes: List[str]=['CuCu'], n_atoms_list: List[int]=[8]):
         for node in nodes:
             if node != 'V':
                 print(f'Now on node: {node}')
-                OUTPUT_DIR = f'output/n_atoms_{n_atoms}/{node}'
+                OUTPUT_DIR = f'mofa/output/n_atoms_{n_atoms}/{node}'
                 os.makedirs(OUTPUT_DIR,exist_ok=True)
                 # subprocess.run(f'python -W ignore utils/difflinker_sample_and_analyze.py --linker_size {n_atoms} --fragments data/fragments_all/{node}/hMOF_frag.sdf --model models/geom_difflinker.ckpt --output {OUTPUT_DIR} --n_samples 1',shell=True)
-                main_run(input_path=f"mofa/data/fragments_all/{node}/hMOF_frag_frag.sdf", model="models/geom_difflinker.ckpt", linker_size=str(n_atoms), output_dir=OUTPUT_DIR, n_samples=1, n_steps=None, anchors=None)
+                main_run(input_path=f"./data/fragments_all/{node}/hMOF_frag_frag.sdf", model="mofa/models/geom_difflinker.ckpt", linker_size=str(n_atoms), output_dir=OUTPUT_DIR, n_samples=1, n_steps=None, anchors=None)
 
                 # change to the line below to reproduce paper result
                 #subprocess.run(f'python -W ignore utils/difflinker_sample_and_analyze.py --linker_size {n_atoms} --fragments data/fragments_all/{node}/hMOF_frag.sdf --model models/geom_difflinker.ckpt --output {OUTPUT_DIR} --n_samples 20',shell=True)