README.md

metadata

license: apache-2.0
task_categories:
  - feature-extraction
tags:
  - chemistry
  - smiles
  - cheminformatics
pretty_name: Druglike - Augmented SMILES Dataset
size_categories:
  - 10M<n<100M

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:
  • Druglike molecule datasets for drug discovery
  • BindingDB (ligand-target-affinity dataset)
  • ZINC12 (all clean subset)
  • ZINC20 (subset 1 and 2)
• Canonicalization: RDKit (2024.9.4)
• Augmentation: Random SMILES generation for 33% of the original dataset