at 10.40a EDT on 2003 December 09 Tuesday Peter Murray-Rust said: > At 10:20 09/12/2003 +0100, Miguel Howard wrote: > > > > And better formats. > > > >Formats like ... CML for example ... :-) > > The crystallographic community has designed mmCIF for this purpose. CML can > be used for proteins but some of its support is limited although I am > getting requests to add PDB-like fields. > > P.
CML or mmCIF would help address the current question of hydrogen bond implementation as well. the ideal location for atomic data like occupancy, valence, etc. is in the structure file; the viewer software should not have to do this. (I believe someone else, maybe Peter, said this earlier so I just want to agree.) hydrogen bond calculation depends on data like this. when you talk about offloading hydrogen bond calculation to a plugin, I am forced to agree. given the complexity, and the other calculations required, maybe we can revert to a simple backbone hydrogen bonding algorithm for Jmol, with the plugin to add hydrogens and calculate potential hydrogen bonds. <sigh> in any case, what file formats does Jmol plan to support? regards, :tim -- timothy driscoll molvisions - molecular graphics & visualization <http://www.molvisions.com/> usa:north carolina:wake forest ------------------------------------------------------- This SF.net email is sponsored by: IBM Linux Tutorials. Become an expert in LINUX or just sharpen your skills. Sign up for IBM's Free Linux Tutorials. Learn everything from the bash shell to sys admin. Click now! http://ads.osdn.com/?ad_id=1278&alloc_id=3371&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
