Fingerprint Similarity

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.

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Workflows

• AD_AQP4_CS_VSKNIME Hub
• calculoSimilitudCDKKNIME Hub
• drug_smilarityKNIME Hub
• EWDD - Workshop_02KNIME Hub
• EWDD - Worshop_01KNIME Hub
• Show all 11 workflows

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Developers