---
license: odc-by
task_categories:
- mask-generation
tags:
- chemistry
- smiles
- cheminformatics
pretty_name: Augmented Canonical PubChem 10M
size_categories:
- 10M<n<100M
---

# PubChem 10M - Augmented SMILES Dataset  

This dataset is derived from the original **PubChem 10M** 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:** PubChem 10M  
- **Canonicalization:** RDKit (2024.9.4)  
- **Augmentation:** Random SMILES generation for 33% of the original dataset
- **Total Entries:** **13M SMILES**