We are currently using OB in our pipelines and so far we didn't find any major
issues with it.
One thing to keep in mind is that the Gasteiger charges may vary slightly
depending on the initial charges already present in the molecule.
S
On 4/18/21 5:18 PM, Francois Berenger wrote:
On 17/04/2021 18:52, Roy Batty wrote:
I want to convert several molecules from sdf format to pdbqt using
OpenBabel.
obabel input.sdf -O output.pdbqt
PS: though I am not sure autodock will be able to read those
without any error...
However, I can't find pdbqt format neither in the output format
options nor in the input.
I tried reinstalling MGLTools, as it has AutoDock, but the issue
remains.
I would really appreciate any help.
Kind regards, Roy
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--
Stefano Forli, PhD
Associate Professor
Dept. of Integrative Structural
and Computational Biology, MB-112A
Scripps Research
10550 North Torrey Pines Road
La Jolla, CA 92037-1000, USA.
tel: +1 (858)784-2055
email: fo...@scripps.edu
https://forlilab.org
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