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---
license: apache-2.0
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 dataset
- **Total Entries:** **13M SMILES**
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