StreamableVernalis PMI-extension for KNIME Workbench version 1.28.2.v202101281353 by Vernalis (R&D), UK
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
To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:
A zipped version of the software site can be downloaded here.
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