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i , Nearest-neighbour Tc to a known human metabolite for generated molecules versus molecules with identical molecular formulas sampled randomly from PubChem, shown separately for each superclass in the ClassyFire chemical ontology

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[DOI] [PMC free article] [PubMed] [Google Scholar] Galli C

doi: 10.1007/s00192-012-1794-z

Commun Mater (2026)