STOUT V2.0 - Smiles TO iUpac Translator Version 2.0
Project description
STOUT V2.0 - Smiles TO iUpac Translator Version 2.0
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.
Usage
We suggest to use STOUT inside a Conda environment, which makes the dependencies to install easily.
- 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
How to install STOUT
Install directly using PyPi
pip install STOUT-pypi
In a conda environment
conda create --name STOUT python=3.8
conda activate STOUT
conda install -c decimer stout-pypi
Staright from the repository
pip install git+https://github.com/Kohulan/Smiles-TO-iUpac-Translator.git
Simple usage
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)
Happy Brewing... 🍺
How to cite us?
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
Acknowledgement
- Research supported with Cloud TPUs from Google's TPU Research Cloud (TRC)
STOUT-V2 is part of DECIMER project
More about Us
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