I wrote: It's possible that the algorithm could be adapted to include N atom aromaticity. That could actually be very interesting. I think it might work for the tetrazole. I wonder if the simple rule that N with two aromatic singles and no double would be OK provided the valency is 3. Might work.... Of course protonated amines obey a C rule....
Indeed! Two tiny inclusions for N in the logic make this all you need, Rolf. (Jmol 11.3.30) load http://www.fli-leibniz.de/ImgLibPDB/tmp/061.cif script http://www.fli-leibniz.de/ImgLibPDB/tmp/061.jmz select (C33 or O34) connect aromatic modify # add C=O to aromatic set. calculate aromatic If you can test this on a variety of heteroatom systems and report back to us, that would be great. Should also work for protonated systems, provided the formal charge of +1 is present for N. Bob -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
