El 3 Oct 2007 a las 17:37, Bob Hanson escribió: > How's this for MOL implementation? [...] > The idea being that those 1.25/1.75 are probably aromatic. Or we could > move 1.25 down to 1 and 1.75 up to 2?
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). For the Wiki -- Can anyone tell me which other file formats support bond order? ------------------------------------------------------------------------- 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
