Ligand score color

Started by nspc

nspc Lv 1

In View Option we have a "Ligand Specific" color, but it can be interesting to have a color that change with ligand parts score( like for protein segments, the green color change with score).

It can moslty be usefull for packing, ideality and clashing. It is very hard to know where the packing have low score, and what atom remove or add to do improvements.

Or course all king of visualisation than can help us can be interesting.

nspc Lv 1

I add an illustration. It is important in this kind of puzzle to find the best shape that fit the interesting zone.

jeff101 Lv 1

If Foldit doesn't build something like this into the game, 
one idea is to write a recipe in LUA that does the following:

(1) Record all the protein segment subscores for the present pose.
(2) Save the present pose into a quicksave slot, like #42.
(3) Keep the protein backbone and sidechains fixed while using 
    bands and low clashing importance to pull the ligand far out 
    of the protein.
(4) Record all the new values for the protein segment subscores.
(5) Restore the original pose from quicksave slot 42.
(6) Calculate the differences in subscores for the protein segments.
    The user could specify "clashing" or "packing", for example.
(7) List which protein segments had the biggest subscore changes.
    These should be ones near the ligand.