how to control ball radius in MSketch/spacefill?

User 62a37f4796

16-03-2009 15:37:23

When I'm rendering structures in MSketch in spacefill mode, the atoms appear disconnected. (see image)








I want them to appear at least somewhat connected.








Code:
          msketch_param("rendering", "spacefill");


          msketch_param("ballRadius", "1.0");











doesn't work. Indeed, according to the docs it's only applicable to ballstick.





So, how do I control the ball radius in spacefill mode?

ChemAxon 909aee4527

16-03-2009 18:36:31

Dear Michiel,





in MarvinSketch it is not possible to achieve what you write for technical reasons, because those are not spheres we draw thus the intersections would not be correct.





We recommend to use MarvinSpace when you need nicer spacefill rendering.





Kind regards,


Judit

User 62a37f4796

16-03-2009 19:44:41

Quote:
Dear Michiel,





in MarvinSketch it is not possible to achieve what you write for technical reasons, because those are not spheres we draw thus the intersections would not be correct.





We recommend to use MarvinSpace when you need nicer spacefill rendering.





Kind regards,


Judit






I don't really need the image to be "nicer". I'm trying to teach undergraduate students something about molecular connectivity. I need the applet to be editable, which is why I ended up picking MSketch. I think my students would be confused by the disconnected balls in MSketch, but I can't switch to ball-and-stick for didactic reasons. Also, this comes in the curriculum before they learn skeleton formulas, which would be the natural way to enter a structure into MSpace.





I can somewhat fake it by using ball-and-stick display with a ball radius of 1.2, but the sticks keep appearing at (apparently) random occasions.





What is so different about the spheres in ball-and-stick from the ones in space-fill mode?

ChemAxon 8b644e6bf4

18-03-2009 17:52:10

Dear Michiel,














Spacefill in mview/msketch uses ball radius equivalent with the covalent radius: it ensures that correct bond lengths will result in touching but not intersecting spheres. If you generate 3D coordinates (structure-clean3D-clean in 3D) for the structure then the speheres representing atoms should touch.














Regards,





Gabor

ChemAxon 909aee4527

19-03-2009 07:50:04

Quote:
What is so different about the spheres in ball-and-stick from the ones in space-fill mode?



There is no difference in ball&stick and spacefill drawing, I meant the difference between MarvinSketch (drawing circles) vs MarvinSpace (drawing spheres).