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dan2097 / opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
https://opsin.ch.cam.ac.uk
MIT License
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Oxygen #96

Open dan2097 opened 6 years ago

dan2097 commented 6 years ago

Original report by Alex Clark (Bitbucket: aclarkxyz, GitHub: aclarkxyz).

I think it would be sensible to make the names of the elements without any further qualifiers refer to their molecular form... O=O rather than [O]

dan2097 commented 6 years ago

Original comment by Daniel Lowe (Bitbucket: dan2097, GitHub: dan2097).

I can see the reasoning, I guess the elements you had in mind being hydrogen, nitrogen, oxygen, fluorine, chlorine, bromine and iodine. I'm not keen on making the change, some of it is personal bias, I think I've got written some code for R-group handling which assumes OPSIN's current interpretation. From an IUPAC perspective you can always specify the molecular version using terms like dioxygen (although I'm aware that OPSIN doesn't support that either, but that's part of OPSIN's general poor support for inorganic nomenclature), although a counter argument is that terms like atomic oxygen could also be used.

dan2097 commented 6 years ago

Original comment by Alex Clark (Bitbucket: aclarkxyz, GitHub: aclarkxyz).

Your call, but I don't think there's any plausible scenario where someone would feed in "Nitrogen" or "Oxygen" and want the radical pure element to come out the other end.