There's an easy solution if you're using Unix.
cut -c 1-60,70-79 filename.pdbqt > filename.pdb
Is one of the solutions proposed by the people of AutoDock and it's always
worked for me.
El 24 ene. 2018 1:51 PM, "Geoffrey Hutchison"
escribió:
> > I used openbabel to do this. It worked mostly fin
> I used openbabel to do this. It worked mostly fine but with a few compounds,
> specially with the ones have protonated Nitrogen, gets destroyed.
What exactly do you mean by "gets destroyed?" Being more specific, or ideally
providing a file and/or graphic would be very helpful.
Best regards,
-
Hi everyone,
What is the best way to convert pdbqt to pdb?
I used openbabel to do this. It worked mostly fine but with a few
compounds, specially with the ones have protonated Nitrogen, gets destroyed.
Thanks,
Jubilant
--
Hi,
a second conversion service is
Chemical Translation Service
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2951090/
http://cts.fiehnlab.ucdavis.edu/
Yours,
Steffen
On Fri, 2017-09-08 at 09:35 -0400, Igor Filippov wrote:
> Ricardo,
>
> InChI key is a hash, it cannot be converted back to stru
