The Wolfram Language provides several data structures for representing chemical species at different levels of granularity.

Start with a small BioSequence representing a single codon.

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From this bio sequence you can create a ChemicalFormula or a Molecule depending on your application.

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Equivalence between different representations can be checked easily using MoleculeMatchQ.

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As the simplest representation, the formula allows you to find molecular mass and elemental composition.

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The molecule represents all atoms and bonds explicitly and allows computing topological properties or even generating a 3D structure.

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The bio sequence representation allows computation at a higher level of abstraction. Convert this sequence into DNA or into a peptide.

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