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RDKit RMSD Filter

Community NodesRDKitGeometry
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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.

Node details

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

Extension

The RDKit RMSD Filter node is part of this extension:

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Related workflows & nodes

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