and MestReNova (MNova), Gaussian NMR calculations (DFT), and a graph-based neural network (ML). For the two commercially available software options (ACD, MNova), we developed a customized Python "clicking" script to facilitate automated data generation through the software's graphical user interface (GUI). The script reads molecule SMILES from a CSV file and interacts with the GUI to aut omatically generate molecules, spectra, and save each spectrum individually using the ID name in a designated folder.