Chemical Terms and REST

Hi again,

I'm trying to find an option in the REST docs to simply calculate an arbitrary chemical term for a given structure. For example, I want to calculate Rule of Five and other terms like "formalCharge(majorMicrospecies("7"))". As for something like Rule of Five, I guess I calculate it myself? And I know I can do the formal charge through building a hash to send in, but the format for the SOAP WS was much simpler, is there a plan to bring back a simple API for chemical terms? No worries if you are scraping it, just wanted to know before I go ahead and implement one myself.

Thanks,
Craig

Hi Craig,

It is available, usage is same as the molConvert service:
https://restdemo.chemaxon.com/apidocs/#molExport />
service endpoint for chemical terms calculation is:
/rest-v0/util/calculate/chemicalTerms

sample request for your use-case:

{
   "structure": "aspirin",
    "parameters": "formalCharge(majorMicrospecies('7'))"
} 

(Results of chemicalTerms calculations are not guaranteed for being able to displayed properly in a json response, but should work well for simple numerical values.)

Regards,
Peter 

Excellent, thank you!