Spaces:
Running
Running
Update gradio_app.py
Browse files- gradio_app.py +7 -3
gradio_app.py
CHANGED
|
@@ -50,7 +50,7 @@ def function(model_name: str, num_molecules: int, seed_num: int) -> tuple[PIL.Im
|
|
| 50 |
'''
|
| 51 |
|
| 52 |
config = model_configs[model_name]
|
| 53 |
-
config.
|
| 54 |
config.seed = seed_num
|
| 55 |
|
| 56 |
inferer = Inference(config)
|
|
@@ -69,8 +69,12 @@ def function(model_name: str, num_molecules: int, seed_num: int) -> tuple[PIL.Im
|
|
| 69 |
|
| 70 |
generated_molecule_list = inference_drugs.split("\n")
|
| 71 |
|
| 72 |
-
rng = random.Random(seed)
|
| 73 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
| 74 |
selected_molecules = [Chem.MolFromSmiles(mol) for mol in selected_molecules]
|
| 75 |
|
| 76 |
drawOptions = Draw.rdMolDraw2D.MolDrawOptions()
|
|
|
|
| 50 |
'''
|
| 51 |
|
| 52 |
config = model_configs[model_name]
|
| 53 |
+
config.sample_num = num_molecules
|
| 54 |
config.seed = seed_num
|
| 55 |
|
| 56 |
inferer = Inference(config)
|
|
|
|
| 69 |
|
| 70 |
generated_molecule_list = inference_drugs.split("\n")
|
| 71 |
|
| 72 |
+
rng = random.Random(config.seed)
|
| 73 |
+
if num_molecules > 12:
|
| 74 |
+
selected_molecules = rng.choices(generated_molecule_list, k=12)
|
| 75 |
+
else:
|
| 76 |
+
selected_molecules = rng.choices(generated_molecule_list, k=num_molecules)
|
| 77 |
+
|
| 78 |
selected_molecules = [Chem.MolFromSmiles(mol) for mol in selected_molecules]
|
| 79 |
|
| 80 |
drawOptions = Draw.rdMolDraw2D.MolDrawOptions()
|