Grammar-driven SMILES standardization with

The redundancy of SMILES notation, where multiple strings can describe the same molecule, remains a challenge in computational chemistry and cheminformatics. To mitigate this issue, we introduce TokenSMILES , a grammatical framework that standardizes SMILES into structured sentences composed of cont...

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Published in:Chemical science (Cambridge) 2026-01, Vol.17 (3), p.1666-1675
Main Authors: Gonzalez-Ortiz, Luis Armando, Noriega, Lisset, Ortiz-Chi, Filiberto, Vidales-Ayala, Gabriela, Soberanis-Cáceres, Emmanuel, Meneses-Viveros, Amilcar, Aspuru-Guzik, Alan, Merino, Gabriel
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