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Worth embedding the fingerprint service into investigate? #3

Closed Blakko closed 6 years ago

Blakko commented 6 years ago

I saw that there is a nodejs library to handle molecular fingerprint, might be worth exploring if investigate can expose the service without having to maintain a public one ourselves?

jccq commented 6 years ago

we wont maintain a public service,we simply show how it works as reference people will run their own.

jccq commented 6 years ago

@emepyc for possible other comments

emepyc commented 6 years ago

Thanks @Blakko . I don't know of any nodejs library to do molecular fingerprints, did you find any? We are doing it using the RDKit library.

Blakko commented 6 years ago

It should be a wrapper for the RDKit library https://github.com/cheminfo/RDKitjs

emepyc commented 6 years ago

Ah, ok. You still need rdkit installed, which is not trivial for non-linux systems (this is why we wrap the api in a docker container). We may want to explore the js wrapper, but at first sight looks a bit less mature than the python one we use at the moment. Thanks for the heads up!