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Enumerating Combinatorial Libraries [message #1429] Sat, 23 October 2021 15:21 Go to next message
ELFritzen is currently offline  ELFritzen
Messages: 47
Registered: November 2019
Location: North Carolina, US
I've been enumerating combinatorial libraries in Datawarrior, and it works pretty well. I was wondering if it is possible to save both the generic reaction and the reactant inputs with the enumerated Datawarrior File. As long as the enumerated library file is open, I can return to "enumerate combinatorial library" and make changes to the reactant inputs. I can save the enumerated Datawarrior file, but if I close the file and re-open, I have to re-enter the generic reaction and all the inputs. I know I can save the generic reaction and recall that. It's the reactant inputs that I'd like to save as well so I don't have re-enter them.

Ed Fritzen

Ed Fritzen
Re: Enumerating Combinatorial Libraries [message #1430 is a reply to message #1429] Thu, 28 October 2021 20:27 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 211
Registered: June 2019
Senior Member
Reformulated as a feature suggest: At present, we define and map a typical reaction (.rdf file) and reagents (.sdf file(s)) accordingly to generate a library saved as .dwar file. For a) a subsequent revision how this library was built, or b) a later correction, or extension of the set of reagents submitted to build the library, one has to retain all of these files.

However, it would be an advantage if the .dwar file were a container of all of these files' content, beyond of storing only the library generated. Then, while reading a .dwar file, Chemistry -> Enumerate Combinational Library would display promptly the generic reaction used earlier (ready to be exported as an .rdf), and offer export of reagent .sdf, too. Conceptually, this were in line with access/subsequent edit of the formulae of Data -> Add Calculated Values already provided.


[Updated on: Fri, 29 October 2021 07:45]

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Re: Enumerating Combinatorial Libraries [message #1433 is a reply to message #1430] Wed, 03 November 2021 10:11 Go to previous message
thomas is currently offline  thomas
Messages: 674
Registered: June 2014
Senior Member
Hi Ed,

you could also create a macro with an 'enumerate combichem library' task using one of these methods:

- Launch DataWarrior
- Macro->Start Recording...
- Chemistry->Enumerate Combinatorial Library...
- Macro->Stop Recording
- Macro->Export Macro...

- Open DataWarrior
- Press right mouse key and select 'New Macro Editor'
- In the right panel press the popup button and choose 'New Macro...', give it a name and press OK
- Open the 'Chemistry' tasks (click '+'Wink
- Drag the 'Enumerate Combichem Library' task to the new macro's task list
- Double click the task and configure (define reaction and reactants)
- Macro->Export Macro...

Afterwards you can:
- Import the macro file into a new DataWarrior window, change it in the macro editor, and export again
- run it from the file menu -> Open Special-Run Macro...
- Import it into any dwar file (then it is saved with the file). Then use Macro->Run Macro...

Hope this helps,

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