discuss@lists.sourceforge.net" <
> openbabel-discuss@lists.sourceforge.net>
> *Subject: *Re: [Open Babel] Failed to kekulize aromatic bonds | structure
> building
>
>
>
> Before 3.0, aromaticity perception was performed as if the position of the
> hydro
of that there is a data discrepancy downstream, so I
wonder what can I do to find out what is wrong in my case.
Best,
Lukas
From: Noel O'Boyle
Date: Tuesday, 14 July 2020 at 15:13
To: Lukas Pravda
Cc: "openbabel-discuss@lists.sourceforge.net"
Subject: Re: [Open Babel] Failed to kekulize arom
Before 3.0, aromaticity perception was performed as if the position of the
hydrogens were unknown, and the hydrogens were inferred afterwards. This
makes sense for structures from the PDB, but not for anything else (e.g.
SMILES) where there were occasional errors and it was much slower than
Dear all,
I’m maintaining a package to perceive molecular interactions that depends on
openbabel functionality using python. Historically it used openbabel 2.4.1, but
recently I’ve learned that there is a version 3.x so I wanted to give it a go
(newer should be better right? ). I made few
