Diego Garay-Ruiz, Carles Bo
ChemRxiv. Cambridge: Cambridge Open Engage; 2021;
Development Published: (Feb/2024)
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/60c756634c891931eaad4833
Abstract:
Molecular string representations are a key asset in cheminformatics and are becoming increasingly relevant to the general chemical community, due to the steadily growing impact of Big Data and Machine Learning. Among all of the existing string representations that have been proposed, SMILES (Simplified Molecular Input Line Entry Specification) are probably the de facto standard as of today. Despite their convenience as a way to store unique molecular structures in databases, however …
