---
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](https://zenodo.org/records/7547717) 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://zenodo.org/badge/DOI/10.5281/zenodo.7547717.svg)](https://doi.org/10.5281/zenodo.7547717)
- **Canonicalization:** RDKit (2024.9.4)  
- **Augmentation:** Random SMILES generation for 33% of the original dataset