Derify/ChemBERTa-druglike
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Druglike - Augmented SMILES Dataset
This dataset is derived from various datasets which were collated, deduped, and processed to create a comprehensive collection of druglike molecules. The combined dataset 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.
Dataset Overview:
- Sources:
- Canonicalization: RDKit (2024.9.4)
- Augmentation: Random SMILES generation for 33% of the original dataset
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