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3D D-Moments

KNIME CDK Integration version 1.5.700.v201711101057 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 approach calculates the distances of each atom to four specific points: the centroid of the molecule, the atom that is closest to the centroid, the atom that is farthest from the centroid and the atom that is farthest from the previous atom. Thus we get 4 sets of distance distributions. The final descriptor set is generated by evaluating the first three moments of each distance distribution.

Options

Column Selection
Select the column containing the molecular structures.

Input Ports

Table containing molecular structures.

Output Ports

As input but with additional columns for the 12 descriptors.

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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