One-click Fukui Index calculator: SMILES in, reaction-site heatmaps out
CatAstro_Piyush · x · 2026-10-01
A Japanese developer open-sourced a GUI app that computes and visualizes the Fukui Index in one click: enter a SMILES string and it runs structure optimization → Psi4 charge calculation → per-site heatmap and bar-chart visualization. Full code, including environment setup, is published on the blog.
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