Fetch more information from ClassyFire requests

[Treutler]

We perform ClassyFire requests on a regular basis and already have proprietary code for this. However, we would prefer to use a common solution for this and this repo seems great for this purpose.

We fetch and use more information from ClassyFire compared to your solution, namely

• The structure encoded by InChI, SMILES, and InChIKey
• Identified and predicted ChEBI IDs
• CHEMONT name and CHEMONT ID of the main class (e.g. 'Organic compounds; Lignans, neolignans' and related compounds and 'CHEMONTID:0000000; CHEMONTID:0001392')
• CHEMONT names and CHEMONT IDs of the alternative parents
• Substituent names

Is it an option for you to have all these properties in the result of your package?

[wilsontom]

Hi, The new version of classyfireR v0.3.0 is on CRAN now and returns all this extra information. Any problems, please get in touch

Tom