How can I see failed reactions in Reactor?

Hi,

I am using the Reactor GUI in WIN and I want to see the molecules that did not react, how can I do that?

Or should I switch to the command line?

Explanation: for some of my examples the reaction or products only fail, the GUI error message only prints certain

details, but not the complexity score and in principle it can be done with the "fused style" but then I get the reaction

instead of the product only.

 

Thanks

Tobias

Hi Tobias,

I'm not sure I understand your question.

Reactor command line application can show unsuccessful reactions if this option is used:

--show-unsuccessful-reactions   show unsuccessful reactions
                                (reactions which do not result products)

It works if reaction or fused reaction is the output.

Example:

$ react -r "[H:3][O:2][#6:1].[#8,F,Cl,Br,I:4][C:5]=[O:6]>>[#6:1][O:2][C:5]=[O:6]" "CCO" "CC(O)=O" -t reaction --show-unsuccessful-reactions
CCO.CC(O)=O>>CCOC(C)=O

$ react -r "[H:3][O:2][#6:1].[#8,F,Cl,Br,I:4][C:5]=[O:6]>>[#6:1][O:2][C:5]=[O:6]" "CCCCC" "CC(O)=O" -t reaction --show-unsuccessful-reactions
CCCCC.CC(O)=O>> 

The show unsuccessful reactions options will be available in Reactor GUI from version 5.4 (coming soon).

Do you need this option, or you want the error messages to be more informative in Reactor GUI?

Zsolt

Hi,

if there are many errors, Ia m talking 1000s or error/debug messages it would be nice to see them or have them logged, I sometimes get incorrect structures because Reactor creates them, but throws an error at the same time.

In the GUI one can only see the first 20, so looking at all of them would be helpful.

Tobias

Reactor does not generate incorrect structures unless the reactants contain structural errors or the reaction scheme is incorrect. Some calculations may show errors, however, in some rare, special cases. We will add logging capabilties to track these issues in the Reactor GUI in the near future (command line already provides logging service).