Hi all,
I’m creating protein structure from scratch (python using conda openbabel) I
cant figure out what is the correct procedure how to set atom occupancy
correctly. From The C++ PDB parser I extracted code the following:
from openbabel import OBPairFloatingPoint
def _set_ob_occupancy(
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
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
