Quoting Miguel <[EMAIL PROTECTED]>: > > Is there a way to display the Tripos file format (.mol2) with the atom > > names & > > atomic charges available in those files using Jmol... > > My understanding is that it is not implemented. > > That is correct. > There is currently no support for this file format.
We could also imagine to generate pseudo .pdb i.e .pqr file from Tripos files using some perl scripts and display the charges added in this new .pqr file in Jmol as an atom name or chemical element or atom number. > Jmol currently supports over 20 file formats. Adding new formats is > relatively straightforward. It is my guess also... > ** 2 minutes later ** > I googled for 'tripos mol2' ... the first link is documentation for the > trips mol2 file format > http://www.tripos.com/index.php?family=modules,SimplePage,,,&page=sup_mol2&s=0 Yes this is it... > The format looks very straightforward and very similar to other file formats. Yes the only main diff. is the presence of these charges and it would be great to display these charges in Jmol as the three other labels... The Tripos is not just 'another' format. It is a very powerful format which becomes more and more used... > This is a good task for a novice who wants to contribute. It is a > self-contained, well-defined task that would provide the opportunity to > gain some experience with Java, CVS, open source development, and Jmol. > > Some possible ideas: > * Francois ... you or one of your associates > * encourage Tripos to put a developer on it for a short time > * a student > - a bio/chem informatics graduate student > - a computer science undergrad student > * someone on the list who wants to learn > Any of the above options will be more time-consuming for me than just > doing it myself, but I really want to grow some new Jmol developers and > get other people *invested* in Jmol. OK, I can ask to a student to work on this... Best regards, Francois ------------------------------------------------------- This SF.Net email is sponsored by: Power Architecture Resource Center: Free content, downloads, discussions, and more. http://solutions.newsforge.com/ibmarch.tmpl _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
