Hello Michael, sorry for the late response, I've been in an internet-disconnected status for three weeks (getting peace and rest in Colombia with and around my family).
> Turns out this is an OpenBabel bug after all.
>
> It has been fixed upstream in trunk (to-be openbabel-2.3) with commit
> r3601, unfortunately, the 2.2 code is different at this place. So a
> backport is non-trivial (at least for me after looking at it for a
> minute); if somebody wants to take a look, be our guest.
I won't have much time either...
Best regards,
Filippo
--
Filippo Rusconi, PhD - CNRS - public key C78F687C
Author of ``massXpert'' at http://www.massxpert.org
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