This repository contains STOUT-V2, SMILES to IUPAC name translator using transformers. STOUT-V2 can translate SMILES to IUPAC names and IUPAC names back to a valid SMILES string. STOUT-V1 is already published and for more details check here
OS-Support: Linux, MACOS and Windows (On Windows you can run STOUT inside the Ubuntu shell). But It is highly recommended to use a Linux system.
- Conda can be downloaded as part of the Anaconda or the Miniconda plattforms (Python 3.7). We recommend to install miniconda3. Using Linux you can get it with:
$ wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
$ bash Miniconda3-latest-Linux-x86_64.sh
pip install STOUT-pypi
conda create --name STOUT python=3.8
conda activate STOUT
conda install -c decimer stout-pypi
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("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("SMILES of "+IUPAC_name+" is: "+SMILES)
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
- Research supported with Cloud TPUs from Google's TPU Research Cloud (TRC)