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

Output ports

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