Nikishul/smiles-GAE

Generative autoencoder for de-novo smiles generation

Getting Started

Create an environment with conda and activate it:

conda env create -n smi-ae -f environment.yml --quiet
activate smi-ae

Install library folder as a package

python setup.py install

Use the package to prepare smiles data, train and load models, generate compounds.

References

Mikita A. Shuldau, Artsemi M. Yushkevich, Ivan P. Bosko, Alexander V. Tuzikov and Alexander M. Andrianov. Generative Autoencoders for Designing Novel Small-Molecule Compounds as Potential SARS-CoV-2 Main Protease Inhibitors. Communications in Computer and Information Science, vol. 1562, 2022, 120-136.