3D D-Similarity

Other

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.

Input Ports

  1. Type: Data
    Table containing molecular structures.
  2. Type: Data
    Table containing the reference structure.

Output Ports

  1. Type: Data
    As input but with one additional column for the similarity score.

Extension

This node is part of the extension

KNIME-CDK

v1.5.600

Short Link

Drag node into KNIME Analytics Platform