metadata

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