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Similar fragments

3D-e-Chem KNIME KripoDB nodes version 2.5.0.v201909251052 by Netherlands eScience Center

KRIPO stands for Key Representation of Interaction in POckets .

Find similar fragments bound to similar subpockets as the subpocket associated with the query fragment based on the fingerprint similarity matrix.

When combining this node with other Kripo nodes make sure the files are from the same dataset.

The public web service most recent data update was on.

Instead of using the public kripo webservice it is also possible to run a local web service.

Options

Fragment identifiers
The column containing the Kripo fragment identifiers
Cutoff
Cutoff, scores below cutoff are discarded.
Limit
Maximum number of hits for each query.

Advanced Options

Base path
Url to use as base path for Kripo webservice
Timeout
Timeout in seconds to wait for Kripo webservice response

Input Ports

Table with Kripo fragment identifiers

Output Ports

Table with similar Kripo identifiers and scores vs the input table.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install 3D-e-Chem KNIME nodes from the following update site:

KNIME 4.1
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Developers

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