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Update gradio_app.py
Browse files- gradio_app.py +6 -5
gradio_app.py
CHANGED
@@ -8,6 +8,7 @@ from rdkit import Chem
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from rdkit.Chem import Draw
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from rdkit.Chem.Draw import IPythonConsole
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import shutil
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class DrugGENConfig:
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submodel='DrugGEN'
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@@ -52,15 +53,15 @@ def function(model_name: str, num_molecules: int, seed_num: int) -> tuple[PIL.Im
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config = model_configs[model_name]
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config.sample_num = num_molecules
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print(seed_num)
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if seed_num is not None:
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try:
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config.seed = int(seed_num)
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except:
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raise
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else:
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config.seed = random.randint(0, 10000)
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inferer = Inference(config)
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scores = inferer.inference() # create scores_df out of this
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@@ -68,7 +69,6 @@ def function(model_name: str, num_molecules: int, seed_num: int) -> tuple[PIL.Im
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output_file_path = f'experiments/inference/{model_name}/inference_drugs.txt'
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import os
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new_path = f'{model_name}_denovo_mols.smi'
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os.rename(output_file_path, new_path)
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@@ -135,7 +135,8 @@ with gr.Blocks() as demo:
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)
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seed_num = gr.Textbox(
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label="RNG seed value (can be used for reproducibility):"
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)
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submit_button = gr.Button(
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from rdkit.Chem import Draw
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from rdkit.Chem.Draw import IPythonConsole
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import shutil
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import os
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class DrugGENConfig:
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submodel='DrugGEN'
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config = model_configs[model_name]
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config.sample_num = num_molecules
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if seed_num is not None:
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try:
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config.seed = int(seed_num)
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except ValueError:
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raise gr.Warning("The seed must be an integer value!")
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else:
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config.seed = random.randint(0, 10000)
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inferer = Inference(config)
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scores = inferer.inference() # create scores_df out of this
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output_file_path = f'experiments/inference/{model_name}/inference_drugs.txt'
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new_path = f'{model_name}_denovo_mols.smi'
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os.rename(output_file_path, new_path)
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)
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seed_num = gr.Textbox(
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label="RNG seed value (can be used for reproducibility):",
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value=None
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)
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submit_button = gr.Button(
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