MMP apply transform: "Both molecules need the same number of attachments points"

Hi Vernalis folks,

I’m trying to use the Apply Transform (RDKit) node on a set of diverse input structures, with a Tanimoto threshold on attachment point similarity. However, it’s throwing an error: “Both molecules need the same number of attachments points”.

I’m afraid I don’t really know what to do with this. I expect the input structures to have a number of different attachment points. The transforms I’m generating are from the Multi-cut Fragment node (although I get the error with the fixed cut number node).

I have noticed that I don’t get the error for single cuts though. I suspect this means the similarity threshold only works for single cuts. Is this intended behaviour?

Hi Richard,

Is there any sort of example data you can share with us to help look into this?

Best,

Steve