The warning of RDKit From Molecule

Hi,
I find a warning when I executed the Molecule Type Cast node. And the node outputs the data as following.And the warning as following.
Thanks.
WARN RDKit From Molecule 3:25 SMILES, SMARTS or SDF compatible input column accessions does not exist. Has the input table changed?

image

You’re really going to have to give more information.

What data is going into the Molecule Type Cast node?
What is the molecule column output of the Molecule Type Cast node?
How is the RDKit from Molecule node configured?

Can you provide any of the data? Even better, can you share the workflow?

The data is my lipidomics data. This is the setting of Molecule Type Cast. I can’t configure the parameters because of I can’t open the node.

metabonomics2021.7.30.knwf (61.6 KB)

Hi,

You have to split the smiles collection column and use the result (e.g. Split Value 1) in the Molecule Type Cast node.

Hi,
Like this? The error still exists.


Hi,

I would call the new column “smiles”. I would also specifically pick StringValue.
And then of course you need to pick this column in the Molecule Type Cast and pick the structure type “Smiles”.

I follow your suggestions and the result as following.I think the problem is solved successfully.
Thank you very much.



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