Here are the files. I see that when I convert the file from sdf to pdb or pdbqt. Obabel guesses a few atoms as ALA (could be an amino acid Alanine). Do you know any possible cause?
Thanks, Jubilant On Wed, Jan 24, 2018 at 10:51 AM, Geoffrey Hutchison < geoff.hutchi...@gmail.com> wrote: > > 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, > -Geoff > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu > twitter: @ghutchis > web: https://hutchison.chem.pitt.edu/
443884.pdb
Description: Protein Databank data
443884.pdbqt
Description: Binary data
443884.sdf
Description: Binary data
------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
