I am trying to use SMARTS Query node to match a list of SMARTS with a list of CDK molecules. I have used CSV reader followed by Molecule to CDK for the first input port of SMARTS Query. For the second port I passed the list of SMARTS via Molecule Type Cast. I am able to see both the list of chemicals as well as SMARTS in the respective Nodes. But when I try to execute SMARTS Query node I get 3 error messages as below. Not sure whats going wrong. Any pointers/help will be greatly appreciated. Thank you!
ERROR SMARTS Query 0:24 Error during table conversion.
ERROR SMARTS Query 0:24 Execution failed: Incorrect implementation; the execute method in SmartsNodeModelreturned a null data table at port: 0
ERROR SMARTS Query 0:24 Execute failed: Invalid result. Execution failed, reason: data at output 0 is null.
My first guess is you have an error in one of your smarts rows. Any chance you can use a row filter and use one smarts at a time to troubleshoot? Or convert one of your smarts to a specific smiles and make sure that works? I don’t have any specific experience here as I’ve always used the RDKit substructure filter.
Hope this helps…
Thank you for the suggestion. I will try it.