For what it's worth, I like Matt's format. Start with simple standards +
logical defaults, and allow people to add fields to suit their needs.
Although I'm starting to think that json is such a simple format that it
could do without a strict chemical specification. Getting json out of an
OBMol is <5 lines of code, and interconverting json specifications would be
comparably short. Going back to what Dimitri said about The One DTD, it
seems like strict specifications is what got computational chemistry into
this format-fractionation mess in the first place. Maybe, instead of
specification + parser implementation, all openbabel needs is a short html
doc about json <--> OBMol?
On Thu, Jun 6, 2013 at 5:15 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > I think the actual criticism here is that there is no documented schema
> > for this file format, but it seems the format is so trivial it's
> > basically self-documenting...
> >
> > I think a more valid question would be whether there is a need for 101
> > different chemical formats...
>
>
> That was my original query, yes. Patrick raised JSON, and his format is
> different from the ChemicalJSON raised by Tim (as part of the
> "OpenChemistry" project).
>
> There's also the unrelated ChemDoodle JSON format:
> http://web.chemdoodle.com/docs/chemdoodle-json-format
>
> So of course under Open Babel, I'd love to know if there's a way we can
> agree on a "ChemicalJSON standard" -- or at least a common core.
>
> -Geoff
>
> P.S. Igor, I think we passed 101 formats a while ago. :-(
>
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