There are been a couple of posts related to this but unfortunately no solutions.
I have a library of ~1000 compounds which I would like to filter down to about 12 compounds that represent as much chemical space as possible. I have been able to do this with an external tool where it performs a k-means clustering. I can then select the compound at the cluster centre.
I would like to so the same thing in KNIME. I have been able to perform the k-means clustering but I have not been able to select the cluster centre. Any ideas how I might do this and which nodes I would need?
I am fairly new to clustering methods so if possible please explain in laymans terms!