openmolecules.org Forum: Functionality » Enumerating Combinatorial Libraries

Home » DataWarrior » Functionality » Enumerating Combinatorial Libraries

Show: Today's Messages :: Polls :: Message Navigator

Re: Enumerating Combinatorial Libraries [message #1433 is a reply to message #1430]

Wed, 03 November 2021 10:11

thomas
Messages: 729
Registered: June 2014

Senior Member

Hi Ed,

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

1)
- Launch DataWarrior
- Macro->Start Recording...
- Chemistry->Enumerate Combinatorial Library...
- Macro->Stop Recording
- Macro->Export Macro...

2)
- 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,

Thomas

Report message to a moderator

[Message index]

		Enumerating Combinatorial Libraries By: ELFritzen on Sat, 23 October 2021 15:21
		Re: Enumerating Combinatorial Libraries By: nbehrnd on Thu, 28 October 2021 20:27
		Re: Enumerating Combinatorial Libraries By: thomas on Wed, 03 November 2021 10:11

Previous Topic:	Graphs
Next Topic:	Embedded data

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Apr 16 05:58:02 CEST 2025

Total time taken to generate the page: 0.03545 seconds