This workflow counts the number of atoms in a molecule for an element of choice. This is done in three steps: 1. The molecular formula is created. 2. The rows are split based on the presence of the element of choice (e.g. O for Oxygen) using regex. 3.The number of atoms for the element of choice are extracted from the molecular formula with the Column Expression node.
Used extensions & nodes
Created with KNIME Analytics Platform version 4.4.1
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