Great question and honestly I don’t know for sure. My guess is that you can to some extent. Light comes at a variety of frequencies. An atom has electrons and you can imagine the electrons being tied to the atom on a spring and thus, they vibrate at a certain frequency. When light comes with waves that vibrate at the same frequency you have something similar to harmonic resonance and the light gets absorbed. If not it gets reflected. So knowing more about the chemical structure, the frequency of vibrations and other factors may allow you to predict whether or not light gets absorbed. I could imagine this to be quite complicated.
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