De novo design and bioactivity prediction of SARS-CoV-2 main protease inhibitors using recurrent neural network-based transfer learning

Python and RDKit to extract sub-structures in a SMILES

Posted by Amine Chadi, at chemistry.stackexchange.com, 21 Feb 2022

I am not a chemist, I come from a computer science background. I am involved in a cheminformatics project. I have a list of…