After opening a xyz-file the tools don't work ?

User 25d107bd42

07-05-2008 20:24:29

Hi,


when I open a xyz-file coming from other calculation programs it is not possible to use the implemented tools. I get always "answers" of the program MarvinSketch like:





Cannot run plugin: Geometry


Calculation result is not defined for query molecules





Cannot run plugin: Huckel Analysis


Calculation result is not defined for query molecules





Cannot ... and so on





Why is f.e. the Dreiding Energy for a given structure not defined ?





Only "Clean 3D does work",


but the molecule is still not fully editable and the tools don't work.





I can add double bonds to the structure by double click with the single bond tool. OK.


But when I add a new bond, such as the amino group in the middle of the example in the screenshot534, the single bonds of the molecule get dotted. What does that mean ?





Regards, Hans-Ulrich

ChemAxon e08c317633

07-05-2008 23:48:54

Hi,





Please see this post: Calculation result is not defined for query molecules.





Zsolt