whitespace important?

Issue #28 resolved
Anonymous created an issue

Insertion of a space in the failed example 4,4',4''-trimethyl(2,2':6',2''-terpyridine)-4,4',4''-tricarboxylate as 4,4',4''-trimethyl (2,2':6',2''-terpyridine)-4,4',4''-tricarboxylate made parseable.

Comments (2)

  1. Daniel Lowe repo owner

    In English chemical names the space distinguishes between the interpretation where the methyls are connected directly to the terpyridine (like in http://www.sigmaaldrich.com/catalog/product/aldrich/520268) and the ester interpretation, so strictly only the name with the space is correct.

    As all the carboxylic acids form the same type of ester one would usually write: trimethyl (2,2':6',2''-terpyridine)-4,4',4''-tricarboxylate (or even simpler: trimethyl 2,2':6',2''-terpyridine-4,4',4''-tricarboxylate)

    OPSIN actually has a heuristic that deduces that "trimethyl(2,2':6',2''-terpyridine)-4,4',4''-tricarboxylate" is far more likely to mean the triester as the other interpretation is ambiguous. I'm not immediately convinced that the case with locants is sufficiently common to be worth writing a similar heuristic for.

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