Small Molecule Design

Started by Commaster

Commaster Lv 1

I have no clue what to do with this Atom Selection window. I seem to have reached the score limit with all other tools combined.
Is there a tutorial for this functionality?
Which Lua API functions enable interaction with this functionality?

Commaster Lv 1

Now we have a "Bad Groups" objective and the game explains absolutely nothing what to do about it. "Ligand contains 18 undesired groups." okay, what now? Show me the groups and which buttons to press!
I also suspect this is the reason I am unable to get the Compound Library bonus since uploading returns an "Error" status.

rosie4loop Lv 1

Click on the checkbox next to the bad group filter, it'll highlight the part with undesirable groups. Modify that region with the small molecule design tool to get rid of the penalty.

According to other posts by devs, different puzzles may have different bad groups defined, most of the time including PAINS patterns plus additional substructures.

It's irrelevant to the library bonus, I'm also getting error without any bad groups. Library error is probably related to unresponsive server…