Convert SMILES to SELFIES which can be used as direct input for ML models.
See https://github.com/aspuru-guzik-group/selfies
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation Mario Krenn, Florian Haese, AkshatKumar Nigam, Pascal Friederich, Alan Aspuru-Guzik Machine Learning: Science and Technology 1, 045024 (2020), extensive blog post January 2021. Major contributors since v1.0.0: Alston Lo and Seyone Chithrananda
A main objective is to use SELFIES as direct input into machine learning models, in particular in generative models, for the generation of molecular graphs which are syntactically and semantically valid.
See BLOG:
https://aspuru.substack.com/p/molecular-graph-representations-and