3D minimization broken

User 870ab5b546

02-06-2016 18:46:02

In MarvinSketch 16.4.25 and 16.5.30 for Mac, desktop version, if I start with a 2D structure, then choose to do 3D minimization, the canvas is put into 3D mode, but none of the z coordinates of the structure change.


I traced the problem to the fact that the 3D minimization is set by default to gradient optimize, which is good, except that it fails for a completely flat structure. I suggest that when a structure is 2D, that you use some technique to break the symmetry so that the gradient optimization can then proceed as expected. Or perhaps use a Fast Build method. 


I think that you moved the ability to choose the method for 3D minimization from the menu to the Preferences panel. When it was in the menu, it was more obvious why a minimization method might fail. 

ChemAxon 5693b0ec15

03-06-2016 15:17:43

Thank you for your feedback.


We have not changed the 3D cleaning ultimately.


You are right, the Preferences menu has been reorganized and the preferred method can be selected on the 3D option tabs. The default method is Fine Build.


Our UX team will consider your request in due course.


Best regards,


Nikolett Mihala