With today's proliferation of the scientific literature and the massive databases resulting from computer curation, it is imperative to automate the classification processes. Several programs have been developed to ingest machine-readable forms of molecules and to generate a set of molecular attributes (descriptors). One example is ingesting a SMILES string and correlating it with the context in which it occured. We have evaluated several of these programs for classification purposes and for input into downstream operations such as knowledge graphs, data mining, regulatory compliance, and cognitive computing.<br/><br/><br/><br/>

Evaluation of machine-generated chemical ontologies for molecular information

251st National Meeting (2016)

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