README.md

---
license: apache-2.0
task_categories:
- feature-extraction
tags:
- chemistry
- smiles
- cheminformatics
pretty_name: Druglike - Augmented SMILES Dataset
size_categories:
- 10M<n<100M
---

# Druglike - Augmented SMILES Dataset

This dataset is derived from various datasets which were collated, deduped, and processed to create a comprehensive collection of druglike molecules. The combined dataset 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:

- Sources:
  - [Druglike molecule datasets for drug discovery](https://zenodo.org/records/7547717) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7547717.svg)](https://doi.org/10.5281/zenodo.7547717)
  - [BindingDB (ligand-target-affinity dataset)](https://www.bindingdb.org/rwd/bind/info.jsp)
  - [ZINC12 (all clean subset)](https://zinc12.docking.org/subsets/all-clean)
  - [ZINC20 (subset 1 and 2)](https://zinc20.docking.org/)
- Canonicalization: RDKit (2024.9.4)
- Augmentation: Random SMILES generation for 33% of the original dataset