Datasets:

Derify
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augmented_canonical_druglike_QED_43M

license: cc-by-4.0
task_categories:
  - feature-extraction
tags:
  - chemistry
  - smiles
  - cheminformatics
pretty_name: Augmented Canonical Druglike QED 43M
size_categories:
  - 10M<n<100M

Druglike QED 43M - 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:
Canonicalization: RDKit (2024.9.4)
Augmentation: Random SMILES generation for 33% of the original dataset