Get electronegativity#

Querying Pauling electronegativities for constituent atoms.

The function molsysmt.physchem.get_electronegativity() retrieves standard Pauling electronegativity values for each selected atom in a molecular system.

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects of this function: molsysmt.physchem.get_electronegativity().

Basic usage#

Let’s extract atomic electronegativities from a peptide structure:

import molsysmt as msm

molsys = msm.convert(msm.systems['Met-enkephalin']['met_enkephalin.h5msm'])

Note

Demo Systems Catalog

This tutorial uses demonstration datasets provided by MolSysMT. To explore the full catalog of bundled systems, forms, and file paths, visit the Demo Systems guide.

We query Pauling electronegativities for all atoms:

en = msm.physchem.get_electronegativity(molsys, element='atom', definition='pauling')
print('First 10 atomic electronegativities (Pauling):', en[:10])

First 10 atomic electronegativities (Pauling): [3.04 2.2 2.55 2.2 2.55 2.2 2.2 2.55 2.55 2.2] dimensionless