Firstly, we explored the effect of topological descriptors, specifically the connectivity metrics of Hall-Kier connectivity using the rdkit.Chem.GraphDescriptors module in RDkit. These encode structural information through the delta values of connectivity alongside the Alpha and Kappa values. We also incorporated some simple 3-dimensional descriptors from the rdkit.Chem.Descriptors3D module, with measures like asphericity and Plane of best fit (PBF).