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80318b5
1
Parent(s):
cd043d8
added model validation
Browse files
app.py
CHANGED
@@ -14,6 +14,8 @@ PROJECT_URL = "https://www.nature.com/articles/s41598-022-12180-x"
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DEFAULT_PATH_DOCKER = "/home/user/app"
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def load_and_filter_data(protein_id, ligand_smiles):
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# generate random short id, make short
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@@ -23,7 +25,12 @@ def load_and_filter_data(protein_id, ligand_smiles):
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# check that ligand_smiles is not empty
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if not ligand_smiles or ligand_smiles.strip() == "":
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error_msg = f"!SMILES string is required"
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raise gr.Error(error_msg, duration=5)
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# Split the input SMILES string by ':' to get a list
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@@ -99,7 +106,7 @@ def create_interface():
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with gr.Column():
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gr.Markdown("#### Target Protein")
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protein_id = gr.Dropdown(
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choices=
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label="Target Protein ID",
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info="Select the target protein from the dropdown menu.",
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value="ada"
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DEFAULT_PATH_DOCKER = "/home/user/app"
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ENABLED_MODELS = ["ada"]
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def load_and_filter_data(protein_id, ligand_smiles):
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# generate random short id, make short
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# check that ligand_smiles is not empty
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if not ligand_smiles or ligand_smiles.strip() == "":
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error_msg = f"!SMILES string is required 💥"
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raise gr.Error(error_msg, duration=5)
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if protein_id not in ENABLED_MODELS:
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error_msg = f"!Invalid 💥 target protein ID, the available options are: {ENABLED_MODELS}. To do inference other proteins, you can run the model locally an train the model for each target protein."
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raise gr.Error(error_msg, duration=5)
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# Split the input SMILES string by ':' to get a list
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with gr.Column():
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gr.Markdown("#### Target Protein")
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protein_id = gr.Dropdown(
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choices=ENABLED_MODELS,
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label="Target Protein ID",
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info="Select the target protein from the dropdown menu.",
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value="ada"
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