PAINS filter node: 'load custom' SMARTS

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):frowning: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.