3D D-Similarity

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

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Table containing molecular structures.
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Table containing the reference structure.

Output Ports

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

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