Similarity within set of compounds

[cookl6]

Good morning,

I’m still incredibly new to KNIME, so my apologies in advance if this is a straightforward problem.

I’d like to extract the most structurally diverse compounds within a small library.

Does anybody know if there’s a way to quantify/rank structural similarity within a set of compounds?

I’ve compared Tanimoto coefficients against a single lead compound before, but not within a set against itself (if that makes sense).

This is my early-state workflow at the moment, not sure if the output is actually telling me what I need to know though.

Cheers

[kienerj]

@cookl6

I’d like to extract the most structurally diverse compounds within a small library.

RDKit Diversity Picker node can do this

[cookl6]

Thank you very much! Absolutely what I needed.