Re: [Open Babel] Atoms order in exported PDB

[Geoffrey H. <geo...@gm...>]

> The "--canonical" option of obabel can reorder atoms into a canonical order. This can also be accessed through the API, e.g. through Pybel, via _operations["canonical"].

Actually, I think the concern is that the atoms are not grouped by residue, e.g., all the hydrogens will end up at the end.

This feature (organizing atoms in a PDB file by residue and chain) has been mentioned before.

-Geoff