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README.md

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 ---
 license: cc-by-4.0
+task_categories:
+- feature-extraction
 tags:
 - chemistry
 - smiles
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 This dataset is derived from the [Druglike molecule datasets for drug discovery](https://zenodo.org/records/7547717) dataset and has been canonicalized using RDKit (2024.9.4) to ensure structural consistency.  
 
-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.  
+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.
 
 ### Dataset Overview:  
 - **Source:** [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7547717.svg)](https://doi.org/10.5281/zenodo.7547717)
 - **Canonicalization:** RDKit (2024.9.4)  
-- **Augmentation:** Random SMILES generation for 33% of the original dataset
+- **Augmentation:** Random SMILES generation for 33% of the original dataset

test_druglike_QED-Pfizer_13M_less_than_128_tokens.parquet

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train_druglike_QED-Pfizer_13M_less_than_128_tokens.parquet

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val_druglike_QED-Pfizer_13M_less_than_128_tokens.parquet

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