Geoffrey Hutchison schrieb:
> If you look at the specification, most of these are marked as "ignored when read", query, reaction, or unused. I've definitely seen non-standard SD files with fewer fields.
Yes, but as far as I can see, Symyx Programs always set those fields to
zero, which works because zero means 'not specified'. And yes the Symyx
specs are, hm, sometimes unclear. I have seen MDL/Symyx software that
implemented their specification and didn't play nice with the rest of
their toolset, because the spec was different from how all their other
programs actually worked. :-)
I've also seen their Oracle cartridge returning the '\0' of C-Strings -
but not always... :-)
> In any case, we can certainly add some additional padding.
>
>> Standard bond block
>> ...
>> Openbabel bond block
I have appended working code to Bug 2897107.
> Here's one from ChemDraw --
> 1 2 2 0
>
> I think the "moral of the story" is that you must expect non-standard SD files when reading.
Yes, but when writing you should write _all_ fields and set the unused
ones to zero, to be on the safe side. E.g. Dingo from Indigo does not
accept current OpenBabel Molfiles because of missing fields. That's why
I've made the patches in the first place.
best regards,
Ernst-Georg
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