You can check (I am not at my terminal right now) but I think a more
helpful answer is that its the same order as heavy atoms in the SMILES
format left to right, top to bottom. Heavy atoms then corresponding
hydrogen atoms are separated into blocks.
Again, run a few tests, but if this is so the at
It's the order of the atoms in the OBMol's vector of OBAtoms.
On Thu, 4 Feb 2021 at 12:54, Matt Bone wrote:
> Dear OpenBabel,
>
> What determines the atom order in the XYZ files written by
> OpenBabel/Avogadro? It appears there is some logical pattern behind it, but
> I can't figure it out from
Dear OpenBabel,
What determines the atom order in the XYZ files written by OpenBabel/Avogadro?
It appears there is some logical pattern behind it, but I can't figure it out
from the files. I've picked through xyzformat.cpp but that calls a general
molecule class that I haven't been able to unde
