Datasetpublic

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.

sourceHugging Facecc-by-4.0updated 1y agoView on Hugging Face

1likes54downloads

Dataset Card

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: ![DOI](https://doi.org/10.5281/zenodo.7547717)
—Canonicalization: RDKit (2024.9.4)
—Augmentation: Random SMILES generation for 33% of the original dataset