This talk offers software engineers a practical introduction to cheminformatics through the lens of chemical structure formats. We'll explore why structure formats are a surprisingly rich and nuanced topic, then survey the most common formats encountered in real-world chemistry software — including CCT, BMV XML, Molfile, SMILES, InChI, and others.
For each format, we'll weigh the trade-offs: what it excels at, where it falls short, and what kinds of tasks are straightforward versus frustrating. The talk will also touch on how open-source libraries like CDK and RDKit can be leveraged to read, write, and interconvert these formats — giving developers practical footholds for working with chemical data in their own projects. No chemistry background required.
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