Datasets:
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license: odc-by
task_categories:
- feature-extraction
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
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