RDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR
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.
To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:
A zipped version of the software site can be downloaded here.
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