Link Table and search for molecules

Dear Datagrok Team,

I really like the link table feature that helps a lot to build a multi-view dashboard combined with grid view.

One question I have is after linking two tables using link type: row to filter, would it be possible to perform molecule similarity search just within the filtered rows in table B? And then create a view in table A to show the similar molecules (after filtering) from table B?

The work-around I have right now is to pre-compute the chemical space location (like UMAP) for each molecule and put them into different bins in table A and table B. Then I would be able to link and filter table B using the bin IDs. However, it is not guaranteed to give the most similar compounds. It would be great to add a new “link type”: row to filter range function that would help to link and filter table B for similar molecules using UMAP coordinates.

Which feature would you think would be easier to add from a developer perspective? Or maybe we could have both?

Thank you!


Hello! Thank you for your feedback and the idea.
Yes, indeed at the moment you can perform similarity/diversity search only on the whole dataset (it does not consider if the dataset has been filtered). We will implement this functionality in the next version of the Chem package.

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Thank you! Look forward to the next version.

It would be great if the Chem->Similarity Search implemented the same options as many other components: ‘Data’ (choice of dataframe), ‘Column’ (choice of different Molecule type columns), and ‘Row Source’ (all the filtered/selected options).

Obviously, not a very easy thing to do and some options combinations might not be possible without performance problems, but even if Data, Column, and the filtered row source options could be implemented that would be a big step forward.

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