Hi all, this morning I had a meeting with someone who is working at our university. He is working for Hens Borkent (one day a week) on a Java3D applet, but might be convinced to make the transition to Jmol... he was quite interested in the demo the Michael gave this morning about the pseudo 3D rendering engine for Jmol he is working on... (which is very cool, check out CVS, and try drop-down menu in drawing window, and choose Graphics25)...
Anyway, after the demo we briefly discussed the things that are missing at this moment in Jmol which he needs... This is examplified by this webpage: http://www.cmbi.kun.nl/cgi-bin/eneditorm.pl?fname=/ccsys/htdocs/wetche/organic/datfiles/ethane12.dat The item to look at is the "replace" functionality... by default this webpage displays ethane... but the hydrogen can be replaced by other groups, for example CH3 or Cl... For this a few things are needed (AFAIK): 1. the ability to order Jmol to replace a selected atom 2. and, thus, build a 3D structure 3. JavaScript to do this... Ad 2: This is very simple, i.e. the 3D structure of the substituent (the group to add) is known, mostly tetrahedral, or combination of that. It does not have to take into account the possibility that groups will overlap after the addition, because this responsibility is usually pushed to the user... (which removes a whole lot of complexity...) I think Miguel opted this feature before, and the feature now has an interested user... Moreover, it opens up two new fields of use: a. use of Jmol as input generator for computational software b. use of Jmol in an educational setting where people have to learn basic (stereo)chemistry... (actually, the use of the applet is an example of this) Egon ------------------------------------------------------- This SF.net email is sponsored by: Etnus, makers of TotalView, The best thread debugger on the planet. Designed with thread debugging features you've never dreamed of, try TotalView 6 free at www.etnus.com. _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
