> I don't know why I got it in my head that I had to pass the JME file. > At one point, I seemed to be having CR/LF problems with molfiles going > in via the Jmol DATA MODEL route. That's when I switched to the inline > approach. I guess I just had this problem with molfiles via DATA > MODEL in my head. I'll try JME to Jmol via molfiles.
Well, yes there may be problems in transferring the MOL data due to newlines. I've seen that. Good luck. > On the other hand, if the > stereo bond data is there, is it possible that the UFF uses it? I've digged a bit into the file readers in Jmol, and the JME parse is the only one that still has stereo bonds. Note that MOL format allows stereo up/down specification, but that is not being read by Jmol. I think that the JME code is a leftover, not tested since nobody has used this format, or reported to do so. I do not think that there is any way Jmol can retain and use those wedge bonds info for UFF. ------------------------------------------------------------------------------ Return on Information: Google Enterprise Search pays you back Get the facts. http://p.sf.net/sfu/google-dev2dev _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
