This node filters conformers according to an RMSD threshold. All conformers of a molecule must be in a List cell in a single row.
Filtering is performed by calculating the RMSD for each conformer against all kept so far for the current molecule, and only keeping those which have a minimum RMSD to a previously kept conformer greater than the threshold value
Other non-molecule format List columns can be selected and filtered according to whether the corresponding conformer was kept or removed. If a list cell has a different number of members than the conformers cell, it will not be filtered (it will either be kept unchanged, or replaced with a missing cell according to the node configuration), and the row will be added to the warning message at the end of the node execution
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To use this node in KNIME, install the extension Vernalis KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:
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