MATLAB Code for Edge-Importance Algorithm in Node-Weighted Molecular Graphs

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

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Authors: Ronald Manríquez, Gómez-Jeria Juan Sebastián, Macarena García, Freddy Célis
DOI: 10.5281/zenodo.18849825
Cited by: 0

Abstract

MATLAB implementation of a graph-theoretical edge-importance metric applied to node-weighted molecular graphs for bond cleavage prediction. The package includes graph construction routines, edge-importance computation, and ranking scripts compatible with atomic charges derived from DFT calculations (Mulliken, ESP, Löwdin, NBO).

Fields of Study & Subjects

Graph theory and applications Advanced Chemical Physics Studies Computational Drug Discovery Methods

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
3 March 2026
Language
EN