Icon

Count an Element in Molecule

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.

Count an Elements in a Molecule (Number of Atoms)This workflow counts the number of atoms in a molecule for an element of choice. This is done by first getting themolecular formula and using regex to extract the number of atoms. get molecular formula define elementto be countedsplit based on the presence of selected element doesn't exist =>count = 0count an elementTable Reader MolecularProperties Element to Count Row Splitter ConstantValue Column Concatenate Column Expressions Count an Elements in a Molecule (Number of Atoms)This workflow counts the number of atoms in a molecule for an element of choice. This is done by first getting themolecular formula and using regex to extract the number of atoms. get molecular formuladefine elementto be countedsplit based on the presence of selected element doesn't exist =>count = 0count an elementTable Reader MolecularProperties Element to Count Row Splitter ConstantValue Column Concatenate Column Expressions

Nodes

Extensions

Links