I've never heard about ChemJSON before, but...
>
> Where does it say which one's "C1" and which one's "H7"? All I can tell
> from this is all atoms are linked with the same type of bond ("1" stands
> for "aromatic" perhaps?) What do you draw if the "-0.932892" is missing
> from the json the client sent you?
>
Wouldn't the same criticism apply to most other formats such as SDF?
> If you want it machine-usable, you need at least the table of elements,
> the table of bond "numbers" (might as well use names), and atoms encoded
> as (element, index) pairs. Connections as (atom1, atom2, bond) tuples
> and 3d coordinates as (x, y, z) tuples.
>
It seems to contain this information, though in a slightly different
format instead of a list of tuples. It does not have a table of elements
but it would be a little surprising if for any molecule you would have
to carry the whole periodic table within the same file.
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...
Igor
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