On Fri, Oct 30, 2009 at 3:03 PM, Rzepa, Henry <h.rz...@imperial.ac.uk> wrote: > As it happens, Bob and I have been having a discussion about eg saving XYZ > (with > vibrational vectors). Bob's documentation does describe the process, > although of course > one has to use the signed applet to use the write command if doing so from a > Web page.
Ah, right... 'write COORDS MOL "file"' is what I need. > However Egon, are you asking whether eg the Jmol DOM content model which > stores the > coordinates has an internal output stylesheet that can perform the conversion > to eg CML, ie > eg Molfile in, CML out, in the manner of openBabel? Yes, 'write COORDS CML "file.cml"' would be nice... but MDL molfile is a good enough start. > Bob has also described his XMLised version of jvxl. Yeah, we were talking about that... > I presume an XML version of the Rasmol script is a far greater undertaking? Indeed. But not what I am looking for right now. Thanx for your ideas! (And I feel stupid for looking at the Jmol source code, instead of the far more informative interactive help! :) Egon -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
