Batch Compound Classification

ClassyFire¹ is a web-based application developed by the Wishart Research Group for automated structural classification of chemical entities. ClassyFire batch is an independent tool that retrieves and formats ClassyFire results for a list of InChIKey identifiers.

If you encounter any bugs or problems, please let us know using our issue tracker.

August 2019: We are migrating to an updated server with a local database cache. Speeds are still slower than they used to be, but the number of failed compounds should be minimal.

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1. Djoumbou Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
DOI: 10.1186/s13321-016-0174-y

{{processedCompounds + errorCompounds}}/{{totalCompounds}} compounds

Please be patient while you job is processing - requests are delayed in order to avoid excessive load on the ClassyFire servers

InChIKey	Status	Kingdom	Superclass	Class	Subclass	{{name}}
{{x.inchikey}}	{{x.status}}	{{x.kingdom}}	{{x.superclass}}	{{x.class}}	{{x.subclass}}	{{$index < x.parents.length ? x.parents[$index] : ' '}}

Failed classifications occur when ClassyFire does not contain the given InChIKey in its database. If all results fail, this could be due to network issues - in this case, please try again later.

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