PAINS filter node: 'load custom' SMARTS

[OB1KNB]

Hi All,

I have been trying to ‘update’ the default RDKIT Functional Group Filter with a personal selection of SMARTS.
As I am not familiar with the code behind the node, I thought I would start by trying to find (or generate) some SMARTS that I could then insert in the a specific file.
While I don’t do SMARTS, thankfully someone has shared a list of SMARTS strings here (just in case another poor soul is looking for these)Daylight>SMARTS Examples).

Now on the next step, creating a file with the SMARTS codes: any idea about the file type? Could anyone share a template of sorts?

While I keep falling into this self-generated rabbit hole, I would appreciate any help!

Many thanks,

O.

[evert.homan_scilifelab.se]

Hi,

You can define the SMARTS in a plain text file. To get an example of how the default filters are defined, click on the ‘!’ button

Select everything (Ctrl-A) in the pop-up window with SMARTS definitions, paste it into a text editor and save in a plain text file. You can then modify the SMARTS to your liking and use this custom configuration by clicking the button ‘Load Custom…’:

Good luck/Evert

[OB1KNB]

Thank you for the quick response, Evert!
I have done as you suggested and it is working as intended-much appreciated!
Best.
O.