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Quantitative Analysis of Atom Economy Using Reaction SMILES: A Computational Approach

By Simone Baffelli and Samuele Giani
We present an implementation of the algorithm for calculating the atom economy of chemical reactions using reaction SMILES. Python programming is used to interface the RDKit library to parse and interpret chemical structures, providing accurate and efficient chemical sustainability computations. By implementing a robust algorithm to handle stoichiometric coefficients and... Show more
June 11, 2024
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Quantitative Analysis of Atom Economy Using Reaction SMILES: A Computational Approach
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