Fingerprint Similarity

Other

Creates a new column containing the minimum, maximum or average Tanimoto similarity coefficient for the fingerprints in the first input table against the second input table. The computations are based on the CDK toolkit. For the minimum and maximum option an additional column is appended to the table containing the row id reference. If the similarity ties, the result will either be returned as pipe-delimited string (string return) or as collection cell (collection return).

Input Ports

  1. Type: Data
    Table containing molecular fingerprints
  2. Type: Data
    Table containing reference fingerprints

Output Ports

  1. Type: Data
    As input table plus Tanimoto coefficient column

Extension

This node is part of the extension

KNIME-CDK

v1.5.600

Short Link

Drag node into KNIME Analytics Platform