3D RMSD

Other

Creates a new columns containing the RMSD distances between different conformers (required 3D coordinates). The computations are based of the CDK toolkit. At the moment two types of RMSD calculations are possible. One based on the alignment using the Kabsch algorithm and the other based on the isomorphic alignment of the molecular structure and using the global geometry.

Input Ports

  1. Type: Data
    Table containing molecular 3D geometries based on which the RMSD should be calculated

Output Ports

  1. Type: Data
    Additional column containing the RMSD distances between conformers

Extension

This node is part of the extension

KNIME-CDK

v1.5.600

Short Link

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