> 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

Reply via email to