| _version_ | 1866901642131013632 |
|---|---|
| author | Manríquez, Ronald Juan Sebastián, Gómez-Jeria García, Macarena Celis, Freddy |
| author_facet | Manríquez, Ronald Juan Sebastián, Gómez-Jeria García, Macarena Celis, Freddy |
| contents | <p>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).</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18852676 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | MATLAB Code for Edge-Importance Algorithm in Node-Weighted Molecular Graphs Manríquez, Ronald Juan Sebastián, Gómez-Jeria García, Macarena Celis, Freddy <p>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).</p> |
| title | MATLAB Code for Edge-Importance Algorithm in Node-Weighted Molecular Graphs |
| url | https://doi.org/10.5281/zenodo.18852676 |