Hi. I have generated fingerprint based clusters of small molecules, but want to filter off rows such that each cluster is represented by a maximum of 15 members (to expand diversity in the resultant set). I am sure there must be an easy way to do this, but for the life of me can't work out how to do it. Can anyone help?
Alastair
Try the Group Loop Start and Loop End nodes, using the ClusterID column. Inbetween the two nodes, and in a row sampling node to select 15 random rows, or if you want to ensure diversity, use the RDKit Diversity Picker to select 15 from each cluster.
Simon.
Try the Group Loop Start and Loop End nodes, using the ClusterID column. Inbetween the two nodes, and in a row sampling node to select 15 random rows, or if you want to ensure diversity, use the RDKit Diversity Picker to select 15 from each cluster.
Simon.
Thanks Simon. I finally remembered the Group Loop Start node by myself....I knew it would be a piece of cake when I finally figured it out!
alastair