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SMILES Chemical Reaction Database

The SMILES Chemical Reaction Database is a set of files containing structural information about pairs of reactants and products of two million different chemical reactions. The simplified molecular-input line-entry system (SMILES) of representing molecular structures is used to represent molecular connectivity and stereochemical relationships as strings of characters, and indeed chemical reactions as well. In 2007, rapid work at TTM began on the assemblage of a human-reviewed chemical reaction database, soon after the development of the supporting image knowledge-extraction and spidering software was finally achieved. The SMILES Reaction Database is now 186.8 MB in size, and it contains two million reactant-product pairs extracted from thousands of respected journals and patents, contained in six files. The reaction data entries in each file of the database occur on consecutive lines of the file, which are delineated by newline characters. The database is available from here as a zip file.

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