Node3D 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. Port Type: Data
    Table containing molecular 3D geometries based on which the RMSD should be calculated

Output Ports

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