RDCanon: A Python Package for Canonicalizing the Order of Tokens in SMARTS Queries
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DOI: 10.1021/acs.jcim.4c00138
Abstract: 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 patterns can represent the same… read more here.
Keywords: smarts queries; rdcanon python; queries rdcanon; python package ... See more keywords