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.
1 answer
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/
Log in to answer this question.
-
Drug/small molecule databases with SMILES and chemical properties?
written by TonyCN •
-
DEG analysis grouping help
written by sir.outman •
-
salmon TPM output to linear regression in R
written by evelyn
-
Download Mass Spectra Given HMDB ID
written by taraeicher •
-
How to use SPARQL to query OBO on Protege
written by pacman
-
all unique compound structure (SMILES) of PubChem Database
written by ajingnk
-
Extract interactions between drug/drug-like compounds and genes from STITCH
written by chenyangls •
-
List Of Naturally Occuring Metabolites/Compounds In Eukaryotes ?
written by Sudeep
-
How Would You Classify Small Molecules Into Biologically Meaningful Categories?
written by Pablacious
-
Given Several Compound Reference Numbers, How To Get The Molecular Files
written by Flow
