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Fingerprint Similarity

KNIME CDK Integration version 1.5.700.v201711101057 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

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).

Options

Column with fingerprint
Select the column containing the molecular fingerprint
Combo box with aggregation options
Select the aggregation method for the calculation
Combo box with return types
Select the return type: String Cell or Collection Cell
All against all
If maximum score aggregation, ignores 'self hits' that would give score 1. Only works on ''all against all'' cases where row identifiers match in the input and reference table.

Input Ports

Table containing molecular fingerprints
Table containing reference fingerprints

Output Ports

As input table plus Tanimoto coefficient column

Best Friends (Incoming)

Best Friends (Outgoing)

Update Site

To use this node in KNIME, install KNIME CDK Integration from the following update site:

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