Can you provide an example dlg file? - Noel
On 8 March 2011 16:05, <ariste...@cbm.uam.es> wrote: > Hello, is available an example about how to process pdqt files using a dlg > input file > > babel -L pdbqt > One of the formats > pdbqt -- Autodock Protein Data Bank > (...) > d Input file is in dlg (docking log file) format. > > With a dlg file generated by autodock4 (AutoDock 4.2.3), i retrieve the > following error(s): > (...) > ============================== > *** Open Babel Error in parseAtomRecord > WARNING: Problems reading a PDBQT file > Problems reading a HETATM or ATOM record. > According to the PDBQT specification, > columns 78-79 should contain the element symbol of an atom. > but OpenBabel found ' 4' (atom 1) > ============================== > *** Open Babel Error in ReadMolecule > WARNING: Problems reading a PDBQT file > Problems reading a ATOM/HETATM record. > > ATOM 22 C LIG d 1 4.277 1.732 -5.179 -0.33 +0.00 -0.002 4.815 > (...) > > Best regards > > > > ------------------------------------------------------------------------------ > What You Don't Know About Data Connectivity CAN Hurt You > This paper provides an overview of data connectivity, details > its effect on application quality, and explores various alternative > solutions. http://p.sf.net/sfu/progress-d2d > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
