Key Features • Installation • How To Use • Acknowledgements • Citation
- 🧪 Translate SMILES to IUPAC names
- 🔬 Convert IUPAC names back to valid SMILES strings
- 🤖 Powered by advanced transformer models
- 💻 Cross-platform support (Linux, macOS, Windows via Ubuntu shell)
- 🚀 High-performance chemical nomenclature translation
Choose your preferred installation method:
📦 PyPI Installation
pip install STOUT-pypi
🐍 Conda Environment Setup
conda create --name STOUT python=3.10
conda activate STOUT
conda install -c decimer stout-pypi
📥 Direct Repository Installation
pip install git+https://github.com/Kohulan/Smiles-TO-iUpac-Translator.git
from STOUT import translate_forward, translate_reverse
# SMILES to IUPAC name translation
SMILES = "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"
IUPAC_name = translate_forward(SMILES)
print(f"🧪 IUPAC name of {SMILES} is: {IUPAC_name}")
# IUPAC name to SMILES translation
IUPAC_name = "1,3,7-trimethylpurine-2,6-dione"
SMILES = translate_reverse(IUPAC_name)
print(f"🔬 SMILES of {IUPAC_name} is: {SMILES}")
Research supported with Cloud TPUs from Google's TPU Research Cloud (TRC)
Rajan, K., Zielesny, A. & Steinbeck, C. STOUT: SMILES to IUPAC names using neural machine translation. J Cheminform 13, 34 (2021). https://doi.org/10.1186/s13321-021-00512-4
Rajan, K., Steinbeck, C., & Zielesny, A. (2024). STOUT V2 - Model library. Zenodo. https://doi.org/10.5281/zenodo.13318286
Made with ❤️ by the Steinbeck Group