KNIME CDK Integration version 1.5.700.v202006231106 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
Creates a new columns containing the RMSD distances between different conformers (required 3D coordinates). The computations are based of the CDK toolkit. At the moment two types of RMSD calculations are possible. One based on the alignment using the Kabsch algorithm and the other based on the isomorphic alignment of the molecular structure and using the global geometry.
To use this node in KNIME, install KNIME-CDK from the following update site:
A zipped version of the software site can be downloaded here.
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