This workflow demonstrates use of some of the RDKit's 3D functionality, including 2D->3D conversion and geometry optimization. The dataset used in this example workflow was taken from the PDB (http://www.rcsb.org/pdb/home/home.do). Requirements: - RDKit Community Nodes - KNIME Python integration and an RDKit Python installation.
Used extensions & nodes
Created with KNIME Analytics Platform version 3.3.0
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