Jmol users, I am digging a little bit more on support for isotopes. If you are interested on this topic, please check out this link http://biomodel.uah.es/Jmol/isotopes/ which is a testing page to see what we have. Some things work, others not so much. That way, we can get clues of what needs to be implemented in Jmol.
A few specific things I'd like to get feedback on: - I am proposing a change in colors for 11C, 13C and 15N, for a better contrast. Current and proposed colors can be checked at the above url and also at http://wiki.jmol.org/index.php/Colors - If anyone has access to Sybyl, please test the MOL2 file to see if it is built correctly for the isotope specs (none of the programs I have reads isotopes in MOL2, and I inserted the isotopes by hand into the file following Tripos doc) http://biomodel.uah.es/Jmol/isotopes/AMP_isotopes.mol2 - If you have (reliable) files that include isotopes, please test them using the latest 11.7.x or send them to me so I can include them in this test page. - If you know of other file formats that support isotopes, please send info and examples. Bob, I understood (but cannot find the source right now) that ANY isotope in supported file formats could be selected using select _32P but this is working only for the set of major isotopes: 1 to 3 H, 11 to 14 C, and 14 to 15 N and not e.g. for 17O or 32P Also, for these latter two only in MOL the element is being read correctly, and the isotope is being ignored in all formats (see colors and atom IDs in hover). Maybe that's why selection is not working. ------------------------------------------------------------------------------ Stay on top of everything new and different, both inside and around Java (TM) technology - register by April 22, and save $200 on the JavaOne (SM) conference, June 2-5, 2009, San Francisco. 300 plus technical and hands-on sessions. Register today. Use priority code J9JMT32. http://p.sf.net/sfu/p _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
