Add ClassyFire service #78
Description
ClassyFire is a web-based tool and webservice developed by the Wishart Research Group that provides automated structural classification of chemical compounds. It is particularly useful in metabolomics and cheminformatics for organizing and annotating large chemical datasets. ClassyFire uses a structure-based approach to classify chemical entities into a hierarchical taxonomy called ChemOnt, which includes up to 11 levels such as. Each category is defined by computable structural rules and described using consensus-based nomenclature. This allows ClassyFire to automatically assign compounds to categories based solely on their molecular structure (e.g., SMILES, InChIKey).
The addition of ClassyFire would allow obtaining the ChemOnt classification from SMILES or InChI using MSMetaEnhancer, being able to directly add those classifications to MSP or tabular files, as well as other spectral library files handled by matchms in the future.
A first step is to explore the different implementations of this which are available, including the notebook linked above and https://github.com/Jozefov/PyClassyFire, though this might have to be added to pypi or bioconda first. Another option is https://pypi.org/project/pybatchclassyfire/ , though I'm not sure if it is maintained anymore. A short survey of available options and their pro's and con's should be made before any further decisions.