Reaction Design tool CASP16 L4000 puzzle 2470

Started by LociOiling

LociOiling Lv 1

The Reaction Design tool again fails to deliver all the target compounds. See CASP16 L4000 compounds, which details the ligand queue and reaction design results. Puzzle 2467 had similar results with reaction design.

The image below shows an example. Reactants 10, 13, and 16 seem to be identical, even on close inspection with zooming and rotating. Reactant 10 produces L4015 (348.471 Da), while 13 and 16 produce L4011 (382.460 Da).

It's not clear why the different results occur. Regardless of that, there are only 20 reactants, so any duplicates prevent reaction design from producing all 20 compounds.

LociOiling Lv 1

I'd also note that I added the numbering shown above, but it would be very useful to have this feature for real. And some better highlighting, please.