> An issue is that for some molecules, the translation process introduces > improper aromatic (delocalized) bonds (e.g. Bond Oder 1.5). For our use, > we don't need display of aromatic bonds nor for input into the MO program > (which needs only xyz coordinates).
Well, I'm obviously curious to know your examples where the aromatic bonds are "improper" but I'd point out that the issue is the "display" there. Usually most programs let you turn off display of multiple bonds. So my question would be what program you're using for display. Moreover, if you're only using XYZ coordinates - the bonds are irrelevant. Perhaps you could tell us more about your workflow? How are you getting your 3D molecular structure files, what are you using to display, and what files give you the problem? Thanks, -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/ ------------------------------------------------------------------------------ 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