Key Features • Installation • How To Use • Training STOUT • 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
- 🧠 Training code available for custom model development
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}")
For researchers interested in training their own STOUT models or understanding the training process, we provide the training code in a separate repository:
This repository contains the necessary scripts and instructions for training STOUT models. Please note that training requires significant computational resources and a large dataset. Refer to the README in the training repository for detailed instructions.
Rajan, K., Steinbeck, C., & Zielesny, A. (2024). STOUT V2 - Model library (Version v3). Zenodo. https://doi.org/10.5281/zenodo.13318286
- Primary intended uses: Translation between SMILES and IUPAC names for chemical compounds
- Primary intended users: Chemists, researchers, and developers in the field of cheminformatics
- Out-of-scope use cases: Not intended for critical applications where 100% accuracy is required
Research supported with Cloud TPUs from Google's TPU Research Cloud (TRC)
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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
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Rajan K, Zielesny A, Steinbeck C. STOUT V2.0: SMILES to IUPAC name conversion using transformer models. ChemRxiv. 2024; https://doi.org/10.26434/chemrxiv-2024-089vs
Made with ❤️ by the Steinbeck Group