RDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR
This node is used to find the Maximum Common Substructure (MCS) of a set of compounds using the RDKit MCS code. Such a calculation can be a long running process. Therefore, a timeout must be specified as part of the options. The MCS of an empty list of molecules is undefined and results in empty result cells. The MCS of a single molecule is the molecule itself (as SMARTS value). All other MCS calculations are based on the specified parameters.
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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