StreamableRDKit Nodes for Knime version 3.8.0.v201906261723 by NIBR
Optimizes the geometry for an input RDKit Mol column and calculates the molecule's energy in kcal/mol. If the passed in molecules have no conformation, it will be calculated. The optimization is based on a particular force field and a number of iterations. It is also possible to turn off optimization completely by iterating 0 times. Optionally already available coordinates can be removed in order to calculate new ones from scratch. The following force fields are supported:
To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:
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