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That's great! How do you represent a chemical structure mathematically? Is it a graph? Or something else? It seems more complicated than just a simple graph st

• Reelin 7y ago
  Mathematically: https://en.wikipedia.org/wiki/Schr%C3%B6dinger_equation https://en.wikipedia.org/wiki/Schr%C3%B6dinger_equation Is it a graph? Mostly yes - just ignore anything that's not covalent. It depends a bit on how complicated an interaction you're willing to allow an edge to represent, and how much of reality you're willing to ignore. A few examples of complications are linked below. The depictions may seem trivial, but for large molecules things quickly become ridiculous. https://en.wikipedia.org/wiki/Resonance_(chemistry) https://en.wikipedia.org/wiki/Resonance_(chemistry) https://en.wikipedia.org/wiki/Pi_interaction https://en.wikipedia.org/wiki/Pi_interaction https://en.wikipedia.org/wiki/Antibonding_molecular_orbital https://en.wikipedia.org/wiki/Antibonding_molecular_orbital