Thanks InsilicoConsulting.
I have already done the workflow here, but i dont want to use fingerprint on my structure, i am rather focusing on shape/geometrry of them. I have few properties which does that. Here are the steps of the workflow.
1) Read an SDF file
2) Generated best conformers(min Energy ) and calculate some geometry Descriptors.
3) Do PCA on the descriptor and try to capture 80% of variance.
4) used thies PCA component for K-means Clustering, It will generate the Cluster.
5) Finally i am using the sampling node here to get 1-2 sample from each cluster.
This is ok, but i want to find diverse shape in then rather than sample. Do Knime has Maxmin Dissimilarrity node? Thanks.
Kuldeep