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Update app.py
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app.py
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@@ -234,7 +234,7 @@ with gr.Blocks(theme=gr.themes.Ocean()) as demo:
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This is a general-purpose model that generates diverse drug-like molecules without targeting a specific protein. Trained with a general [ChEMBL dataset]((https://drive.google.com/file/d/1oyybQ4oXpzrme_n0kbwc0-CFjvTFSlBG/view?usp=drive_link)
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Molecules larger than 45 heavy atoms were excluded.
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For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
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@@ -256,7 +256,7 @@ with gr.Blocks(theme=gr.themes.Ocean()) as demo:
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discriminator during training.
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### Structural Metrics
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- **Average Length**: Normalized average number of atoms in the generated molecules, normalized by the maximum
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- **Mean Atom Type**: Average number of distinct atom types in the generated molecules
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- **Internal Diversity**: Diversity within the generated set (higher is more diverse)
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@@ -302,7 +302,7 @@ with gr.Blocks(theme=gr.themes.Ocean()) as demo:
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with gr.TabItem("Custom Input SMILES"):
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custom_smiles = gr.Textbox(
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label="Input SMILES (one per line, maximum 100 molecules)",
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info="This space runs on a CPU, which may result in slower performance. Generating 100 molecules takes approximately 6 minutes. Therefore, we set a 100-molecule cap.\n
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placeholder="C(C(=O)O)N\nCCO\n...",
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lines=10
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)
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This is a general-purpose model that generates diverse drug-like molecules without targeting a specific protein. Trained with a general [ChEMBL dataset]((https://drive.google.com/file/d/1oyybQ4oXpzrme_n0kbwc0-CFjvTFSlBG/view?usp=drive_link)
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Molecules larger than 45 heavy atoms were excluded.
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- Useful for exploring chemical space, generating diverse scaffolds, and creating molecules with drug-like properties.
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For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
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discriminator during training.
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### Structural Metrics
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- **Average Length**: Normalized average number of atoms in the generated molecules, normalized by the maximum number of atoms (e.g., 45 for AKT1/NoTarget, 38 for CDK2)
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- **Mean Atom Type**: Average number of distinct atom types in the generated molecules
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- **Internal Diversity**: Diversity within the generated set (higher is more diverse)
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with gr.TabItem("Custom Input SMILES"):
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custom_smiles = gr.Textbox(
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label="Input SMILES (one per line, maximum 100 molecules)",
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info="This space runs on a CPU, which may result in slower performance. Generating 100 molecules takes approximately 6 minutes. Therefore, we set a 100-molecule cap.\n\n Molecules larger than allowed maximum length (45 for AKT1/NoTarget and 38 for CDK2) and allowed atom types are going to be filtered.\n\n Novelty (Inference) metric will be calculated using these input smiles.",
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placeholder="C(C(=O)O)N\nCCO\n...",
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lines=10
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)
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