Ed Fritzen
]]>ELFritzen2021-10-23T13:21:37-00:00Re: Enumerating Combinatorial Libraries
https://openmolecules.org/forum/index.phpindex.php?t=rview&goto=1430&th=539#msg_1430
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.
Norwid]]>nbehrnd2021-10-28T18:27:48-00:00Re: Enumerating Combinatorial Libraries
https://openmolecules.org/forum/index.phpindex.php?t=rview&goto=1433&th=539#msg_1433
you could also create a macro with an 'enumerate combichem library' task using one of these methods:
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 '+'
- 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...