Computational studies of many SCPs can lead to structure-property relationships in the same way as typically done for small-molecule organic electronics. In this line, quantum chemistry (QC) methods have shown notable success in screening and discovery of small-molecule organic electronics based on desired electronic properties. For instance, they enabled the discovery of extremely rare organic electronic compounds, unravelled the effect of molecular chirality on their opto-electronic properties, and established (sometimes rather counterintuitive) design principles. Also, similar well-established QC methods are available to calculate electronic properties of SCPs, e.g., through the calculation of density of states (DOS) and by employing model reduction methods. Recent advances in the automation of such calculations shows that a great insight into the design rules can be obtained by considering medium-to-large size datasets of SCPs. However, so far, high-throughput methods have been only reserved for single polymer chains in vacuum or implicit solvents, missing the (undeniable) role of intermolecular interactions on polymer conformation and the electrostatic effect of the surrounding polymer chains in bulk.