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MIT Open Access Articles: Recent submissions

Now showing items 211-213 of 55794

    • An algorithmic framework for synthetic cost-aware decision making in molecular design 

      Fromer, Jenna C; Coley, Connor W (Springer Science and Business Media LLC, 2024-06-17)
      Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing and testing sets of molecules. The selection of molecules to synthesize from all possible ...

    • RDCanon: A Python Package for Canonicalizing the Order of Tokens in SMARTS Queries 

      Mahjour, Babak A; Coley, Connor W (American Chemical Society, 2024-03-15)
      SMARTS is a widely used language in cheminformatics for defining substructural queries for database lookups, reaction templates for chemical transformations, and other applications. As an extension to SMILES, many SMARTS ...

    • Automation of air-free synthesis 

      Mahjour, Babak A; Coley, Connor W (Springer Science and Business Media LLC, 2024-04-11)
      Cutting-edge chemistry is often performed in non-atmospheric conditions. Continued development of the Chemputer platform now enables the utilization of sensitive compounds in automated synthetic protocols.