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In this work an attempt has been made to develop a computer program package that can be used to simulate/model spectra and other properties of the majority of diatomic molecules. Specifically, the program package aims at: (i) providing a general tool for the interpretation of experimental spectra and for pointing out any perturbation that may exist in them; and (ii) to help researchers in setting up their experiment and know in advance optimum conditions to perform it. The program package under development at present includes the following features: 1. Generation of molecular potentials; 2. Calculation of Frank-Condon factors and transition probabilities; 3. Simulation of spectra in adsorption, emission, laser-induced fluorescence and resonance ionisation; 4. The inclusion of thermal and non-thermal level population distribution; 5. In case of perturbations, the ability to read the energies of the levels as input parameters, rather than calculating them for inadequate formulas based on standard spectroscopic constants. The program package was tested for a few diatomic molecules, selected specifically to be representative for typical cases in laser absorption and emission spectroscopy.