RDKit Diversity Picker

Node / Manipulator

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.

Node details

Ports Options Views

Input ports

Type: Table

Molecules or Fingerprints

Table with either molecule or fingerprints for diversity picking
Type: Table

Additional Input to Bias Away From

Table with either molecules or fingerprints to bias away from

Output ports

Type: Table

Diverse rows

The results of the diversity pick

Extension

The RDKit Diversity Picker node is part of this extension:

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RDKit Diversity Picker

Node details

Input ports

Output ports

Extension

Select compounds for validation assay.

Select compounds for validation assay.

RDKit Diversity Picker

Node details

Input ports

Output ports

Extension

Related workflows & nodes

Select compounds for validation assay.

Select compounds for validation assay.