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.
- Type: Data Input table with Conformers and Reference Data (e.g. ID)
- Type: Data Conformers with RMSD >= Threshold
- Type: Data Conformers with RMSD < Threshold