Hi Angel and Pino, Bob can speak to this better than I can, but as we worked on the use of Jmol with JME, Bob made some specific 3D fixes - e.g. cyclohexane/substituted cyclohexanes/alkynes. One sure route to these fixes is the jme file load route. Although it's not in the documentation that I can find, I think Bob also has a 3D filter for 2D molfiles. The documentation does indicate that you can filter a 3D molfile to 2D. Again, my recollection is that a 3D filter on a 2D molfile follows the same load route as a JME file load. Pino, you could test this to see if it's the case, but the direct JME load is easier.
Otis Otis Rothenberger chemagic.com On 10/22/2010 10:47 AM, Angel Herráez wrote: > This is interesting and intriguing... What is the reason why Jmol > minimizes correctly the model coming from JME string but not the MOL > string? > As I said, I'm quite confident this is only a cyclohexane problem. > > > ------------------------------------------------------------------------------ > Nokia and AT&T present the 2010 Calling All Innovators-North America contest > Create new apps& games for the Nokia N8 for consumers in U.S. and Canada > $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing > Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store > http://p.sf.net/sfu/nokia-dev2dev > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users > ------------------------------------------------------------------------------ Nokia and AT&T present the 2010 Calling All Innovators-North America contest Create new apps & games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
