Angel Herraez wrote: > >I really can't imagine why MDL people have provided for those orders. >The doc literally says > 5 = Single or Double, > 6 = Single or Aromatic, > 7 = Double or Aromatic >which I translated as 1.5, 1.25 and 1.75 >Yes, I think it looks more conservative to make them aromatic (your >fisrt proposal), not single or double (if they ever show up in any >file). > >
OH, I think this is 6 for the single-bond representation of an aromatic ring bond, 7 for the double. That's something I've been thinking about as well. In 11.3.29, types 4,6,7 will all be selectable as "isaromatic" and will display as single or double lines. Let's see if this is right. Anyone have MOL files that have these types? Also, I implemented "aromaticSingle" and "aromaticDouble" as bond types. -- 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
