Obtain Full ClassyFire Ontology for Compound

Question

[taraeicher]

ClassyFire gives the option of inputting a list of InChI's or SMILES strings to obtain a classification: however, only the classification is given and not the full ChemOnt ontology for the compound. Is there any way to retrieve this ontology? Ultimately, I want to use it to compute similarity between compounds.

Please note: I have looked at the R package available for ClassyFire, but it only gives the first four levels of the ontology. I am also familiar with other types of chemical similarity but, for this purpose, want to use the ClassyFire ontology.

Answer 1

[taraeicher]

I wanted to note that, since this post, the Fiehn Lab has written a tool to allow batch classification, and this tool returns deeper levels of the ontology. It is available via a browser and, to my knowledge, no R package has been written yet: https://cfb.fiehnlab.ucdavis.edu/