RDKit RMSD Filter


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

Find here

Community Nodes > RDKit > Geometry

Make sure to have this extension installed:

RDKit KNIME integration

Update site for KNIME Analytics Platform 3.7:
KNIME Community Contributions (3.7)

How to install extensions