Fingerprint Similarity

This node calculates the values of structural similarity of input fingerprints against a given reference fingerprint. It also can take multiple reference fingerprints and aggregate the similarity values.

Supported types: BitVector

The node is based on the Indigo cheminformatics toolkit.

Options

Fingerprints column
The column that contains the fingerprints.
Reference fingerprint column
The column that contains reference fingerprint(s).
New column
Name of the new column that contains similarity values.
Metric
Metric for similarity computation.
Aggregation type
When there are multiple reference fingerprints in the second port, the node can calculate minimum, maximum, or average similarity values, according to this option. If there is only one reference fingerprint, this option has no effect.

Input Ports

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Table containing fingerprints
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Table containing reference fingerprint(s)

Output Ports

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The same as input fingerprints, plus an extra column with similarity values

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Workflows

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