Egon Willighagen wrote: >Bob, > >somewhere in Jmol there is code to detect bond orders, partly using >bond distances. The values for that are originating from what source, >but do not know which one. Peter Murray-Rust's group has been setting >up CrystalEye, which comes with 'normal' bond lengths... For example >[1]. I already asked PMR on splitting things up for C-C vs C=C vs C#C >etc. > > > If that was ever there, it isn't now. Jmol doesn't do bond orders based on distance. Unless you are thinking about how we determine single bonds when none are given in the file.
>Maybe time to have Jmol switch to this open data? > > It might be useful, but does it really work? >Egon > >1.http://wwmm.ch.cam.ac.uk/crystaleye/bondlengths/C-C-after-protocol.svg > > > -- 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-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
