Quoting Miguel <[EMAIL PROTECTED]>: > > So it should be quite simple to write a perl script > > to convert ".mol2 files" into "CML files" > > Yes. > The task would be simple for some developers, but not simple for others :-)
OK, we will work on this... > > to be able to display _partial_ charge values > > as Labels in Jmol (as Atom Name Labels are displayed). > > select <set-of-atoms>; > label "%P"; # show partial charge as the label > > >> > and it would be great to display these charges in Jmol > >> > as the three other labels... > >> > >> I do not know what you mean by 'three other labels' > > > > You load a PDB or MDL file in Jmol, you click right, > > in the 'Labels' pulldown, > > you can display _only_ three Labels: Element Symbol, > > Atom Name or Atom Number. > > No partial charge 'type' label is available... > > You have complete control over the formatting of atom labels. > Only a few simple/common examples are shown in the menu system. > > For example, one can say: > select all; > label "element %e at %x,%y,%z partial charge %C formal charge %E" > > For a full list of label formatting characters see the Jmol interactive > scripting documentation at: > http://www.stolaf.edu/people/hansonr/jmol/docs/#label ouf... looks pretty impressive... Thanks Miguel, it is exactly what we need... 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 Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
