Derify/augmented_canonical_druglike_QED_Pfizer_15m

Druglike QED Pfizer 15M - Augmented SMILES Dataset This dataset is derived from the Druglike molecule datasets for drug discovery 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. Dataset Overview: Source:… See the full description on the dataset page: https://huggingface.co/datasets/Derify/augmented_canonical_druglike_QED_Pfizer_15m.