User 870ab5b546
20-10-2011 14:27:03
When I 3D-clean with gradient optimization, the structure immediately snaps to its minimum. Nice if I'm in a hurry, but I can imagine pedagogical reasons for wanting to show the intermediate calculated structures as they approach the minimum, like a movie. Could you provide this option?
ChemAxon 8b644e6bf4
03-11-2011 01:12:11
Dear Bob,
Such option is not available in the released code, however was used during test/development. If some tweaking with custom jars is ok then i will try to provide development version.
regards
Gabor
User 870ab5b546
03-11-2011 13:55:43
I am suggesting that it be available as an option in a future version of MarvinSketch. If you already have the methods that show the intermediate structures, it should be easy for you to add this option.
ChemAxon efa1591b5a
08-11-2011 14:22:58
Hi Bob,
The functionality you mentioned is available in engineering (debugging) code only. It would be a significant effort for us to integrate it in production code with no real benefit.
Regards
Miklos