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license: cc-by-4.0 |
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task_categories: |
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- mask-generation |
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tags: |
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- chemistry |
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- smiles |
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- cheminformatics |
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pretty_name: Augmented Canonical Druglike QED 36M |
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size_categories: |
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- 10M<n<100M |
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--- |
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# Druglike QED 36M - Augmented SMILES Dataset |
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This dataset is derived from [Druglike molecule datasets for drug discovery](https://zenodo.org/records/7547717) and has been **canonicalized using RDKit (2024.9.4)** to ensure structural consistency. |
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To enhance molecular diversity, **33% of the dataset was randomly sampled and augmented** using RDKit’s `Chem.MolToRandomSmilesVect` function, following an approach similar to NVIDIA’s **molmim** method for SMILES augmentation. |
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### Dataset Overview: |
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- **Source:** [](https://doi.org/10.5281/zenodo.7547717) |
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- **Canonicalization:** RDKit (2024.9.4) |
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- **Augmentation:** Random SMILES generation for 33% of the original dataset |
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- **Total Entries:** **43M SMILES** |
