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3D D-Similarity

KNIME CDK Integration version 1.5.700.v201907251211 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

This node implements a fast descriptor based 3D similarity measure described by Ballester et al ([Bellester, P.J. and Richards, W.G. , Ultrafast shape recognition to search compound databases for similar molecular shapes, Journal of Computational Chemistry, 2007, 28:1711-1723]). The similarity between two molecules is based on the distance values and evaluated using the inverse of a normalized Manhattan type metric.

Options

Column Selection
Select the column containing the molecular structures.

Input Ports

Table containing molecular structures.
Table containing the reference structure.

Output Ports

As input but with one additional column for the similarity score.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.1
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Developers

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