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

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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?

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Hi Richard,

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

Best,

Steve

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