RDKit Diversity Picker

Picks diverse rows from an input table based on tanimoto distance between fingerprints. The picking is done using the MaxMin algorithm (Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604). The algorithm is quite fast, even for large datasets, but note that runtime increases rapidly with the number of rows to be picked.

Input ports

1. Type: Table
   Molecules or fingerprints
   Table with either molecule or fingerprints for diversity picking.
2. Type: Table
   Additional input to bias away from
   Table with either molecules or fingerprints to bias away from.

Output ports

1. Type: Table
   Diverse rows
   The results of the diversity pick.