Reactor GUI - Ability to obtain the product identifier

Good morning

We currently have to use the command line tool for reactor in order to obain the tag for the product (the combination of reagent identifiers).

Would it be possible to add this feature to the Reactor GUI tool ?

This would help us make the application more widely available to our scientists.

Thanks,

Catherine

Yes, sure. Do you need all the customization options provided by the command line tool? It makes the identifier generation flexible, but complex. Or you could use a solution where the identifiers are read and written to a specific field name (like SYNTHESIS_CODE). In this case, the idenifier generation could just be just a checkbox, no need to specify separately the field names of the identifiers for each input file and the output file.

Hi,

Yes, we think this would work with just a tick box.

Would the different identifiers (read from synthesis_code field) in each SD reagent file be concatenated in some way in the same output field for the product ?

e.g. if the first reagent had a code like X01 or 10125, and the second one Y02 or 125666, the product identifier would be X01-Y02 or 10125-125666

That would work for us...

Catherine

 

Our synthesis code stores the reaction idenifier as well, so the generation basically works in the following way:

If you react A8 with B22 according to reaction R3, the synthesis code for the reaction product will be R3(A8, B22). If you react this further with C5 according to the reaction R19 then the synthesis code of the product in the second step will be R19(R3(A8, B22), C5).

Certainly, in case of multiple products, each of them gets different synthesis code: R3(A8, B22)/1 and R3(A8, B22)/2 for example. Would that work for you?

Hello

Yes, the standard identifier generated would work too.

What would happen when we draw our own reaction and there is no name or id for the reaction, would this be left blank ?

Thanks,

Catherine

When no synthesis code is specified in the input we can choose one of these behavours:

A. Show an error message: "Missing synthesis code", and stop the enumeration progress

B. We can check for the fields even before the execution progress and indicate, that some of the inputs contain no sufficient synthesis code values.

C. Do not generate Synthesis Code field (or leave the field blank) in the output

D. Write a Synthesis Code containing "unknown"

E. Generate a default Synthesis Code in the output:

--1. using molecular formula where ID is not available i.e.: acylation("C7H6O2", ALK23)

--2. using SMILES i.e.: acylation("c1ccccc1C(=O)O", ALK23)

 

What would you prefer? Any other idea?