It's the order of the atoms in the OBMol's vector of OBAtoms. On Thu, 4 Feb 2021 at 12:54, Matt Bone <matthew.b...@bristol.ac.uk> 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 the files. I've picked through xyzformat.cpp but > that calls a general molecule class that I haven't been able to understand. > I'd like to know the logic behind the ordering for some software I'm > writing, is this order likely to change with newer versions of OpenBabel? > > Kind Regards, > > Matt > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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