Analysis inputs, processed datasets, RDFs, energies, taken-out data, and prediction resources for the R-TAD–RGG interaction study

This dataset contains the non-trajectory data resources associated with the R-TAD–RGG interaction study, including analysis scripts, input files, processed datasets, radial distribution function (RDF) files, combined trajectories (DCD) files, per-pair energy pickle files, held-out validation data, prediction-related resources and NMR spectra. It is intended as the main supporting data deposit accompanying the code repositories and provides the processed materials required for reproducing simulation analysis, feature generation, and manuscript figure workflows.