The bands of diatomic molecules are important abundance indicators, especially in metal-poor stars, where they are still measurable in metallicity regimes where the atomic lines of their constituting metallic elements have become vanishingly small. In order to use them for abundance determinations it is imperative to understand the formation of these bands. In this contribution we report on our results obtained using CO5BOLD hydrodynamical simulations. Some effects that are qualitatively different from what found in 1D computations are highlighted. Due to the large number of lines that form the bands, their spectrum synthesis is computationally challenging. We discuss some of the computational strategies we employed to parallelise the computation and possible future developments.