LANCASHIRE,Robert J wrote: > sorry to confuse, CHIME was able to display a flat version of a 2D file where > all z coords were 0.0
Right, that's what Jmol has always done. > There was an extra piece of code in the commercial version that allowed some > energy minimisations > and movement of atoms around and then to re-minimise. Its been a while since > I played with it. Oh yes, sculpt. I never used it. Anyway, not in the freeware Chime I think. No matter, it was just curiosiity. Yes, my experience with SMILES (and it is often discussed in the web) is that it is not unique. Even from the same program you get different siles strings depending on how you draw the structure. Tricky to solve when you want to do automatic assessment. My comment was along the line that, given that smiles is non unique, I doubted that JME could be. Now I have realized that they are really compeletly different languages. JME format stores 2D coordinates and bonds, while SMILES defines chemistry, not coordinates. So it all will come to see what can JME format do with complex molecules. On the other hand, Jmol does not (yet?) read SMILES, which JChemPaint does. But we have MOL which is more of a common standard for all. Of course, more complex than single-line JME, that's why Bob and Otis have found such a usefulness for it. Another thing that popped in my mind: what distance units does JME use? I've had issues in the past with JCP exporting MOL with very long bonds because it worked in pixels, not angstroms. This has been fixed in recent versions of JCP, per my request. ------------------------------------------------------------------------------ _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
