nvonwolff/Sigma-Hole-Analysis: Sigma-Hole-Analysis

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Niklas von Wolff
DOI: 10.5281/zenodo.18541556
Cited by: 0

Abstract

Python script to generate PQR files from ORCA electron density and ESP cube files, detect sigma holes, and locate local extrema of the electrostatic potential. The generated PQR files can be visualized in VMD.

Fields of Study & Subjects

Advanced Chemical Physics Studies Crystallography and molecular interactions Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
9 February 2026