Module reactivity

Expand description

Frontier-orbital reactivity descriptors derived from EHT molecular orbitals.

Structs§

CondensedFukuiAtom: One condensed Fukui descriptor row for an atom.
EmpiricalPkaResult: Empirical pKa summary for acidic and basic candidate sites.
EmpiricalPkaSite: One empirical pKa estimate for a specific atom-centered acid/base site.
FrontierDescriptors: Atom-resolved frontier-orbital descriptor summary.
FukuiDescriptors: Fukui workflow output, including atom-wise condensed descriptors.
ReactivityRanking: Empirical local-reactivity ranking summary.
ReactivitySiteScore: One ranked site entry for empirical local-reactivity helpers.
StdaExcitation: An excitation from sTDA-xTB with proper oscillator strength.
StdaUvVisSpectrum: sTDA-xTB UV-Vis spectrum with proper excitations and oscillator strengths.
UffHeuristicEnergy: UFF energy enriched with aromaticity-aware correction metadata.
UvVisPeak: A single broad-band transition peak in an exploratory UV-Vis-like spectrum.
UvVisSpectrum: Exploratory UV-Vis-like spectrum built from low-cost EHT transitions.

apply_aromatic_uff_correction: Apply a lightweight aromatic stabilization correction on top of raw UFF energy.
compute_frontier_descriptors: Compute atom-resolved HOMO/LUMO descriptors from an EHT result.
compute_fukui_descriptors: Compute Fukui-style local reactivity descriptors from EHT frontier orbitals.
compute_stda_uvvis_spectrum: Build an sTDA-xTB UV-Vis spectrum using xTB molecular orbitals.
compute_uv_vis_like_spectrum: Build an exploratory UV-Vis-like spectrum from low-cost EHT occupied→virtual transitions.
estimate_empirical_pka: Estimate acidic/basic pKa sites from graph environment and Gasteiger charges.
rank_reactivity_sites: Build empirical local-reactivity rankings from Fukui descriptors and Mulliken charges.