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.
Workflow
Count an Element in Molecule
Used extensions & nodes
Created with KNIME Analytics Platform version 4.4.1
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