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globus-labs · Sep 26, 2023 · 0cfd9a2 · 0cfd9a2
1 parent 102206b
commit 0cfd9a2
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/3_difflinker_sample.py b/3_difflinker_sample.py
@@ -1,6 +1,7 @@
 import os
 import argparse
 import subprocess
+from utils.difflinker_sample_and_analyze import run_dflk_sample_analyze
 
 nodes = ['CuCu']
 # change to the line below to reproduce paper result
@@ -15,6 +16,8 @@
             print(f'Now on node: {node}')
             OUTPUT_DIR = f'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)
+            # 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)
+            run_dflk_sample_analyze(input_path="data/fragments_all/{node}/hMOF_frag.sdf", model="models/geom_difflinker.ckpt", linker_size=n_atoms, output_dir=OUTPUT_DIR, n_samples=1)
+
             # 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)