RDKit RMSD Filter

Manipulator

Calculates the best RMSD value for different conformers of the same RDKit molecules and filters them based on a threshold value. To know which conformers belong together a reference column is used. It must contain unique keys for each conformer molecule group. Otherwise the result is undefined.

Input Ports

  1. Type: Data
    Input table with Conformers and Reference Data (e.g. ID)

Output Ports

  1. Type: Data
    Conformers with RMSD >= Threshold
  2. Type: Data
    Conformers with RMSD < Threshold

Extension

This node is part of the extension

RDKit KNIME integration

v3.7.0

Short Link

Drag node into KNIME Analytics Platform