SMILES to CML Converter
CML is XML for chemistry — useful when your downstream system expects structured XML rather than a flat string.
What is CML?
Chemical Markup Language is an XML vocabulary that describes molecules as trees of atoms, bonds, and properties. Because it is XML, it can be validated with a schema, transformed with XSLT, and embedded directly in larger XML documents such as scientific reports or instrument data files.
When CML beats SMILES
- Your pipeline already processes XML (e.g. an ELN export).
- You need to attach arbitrary properties to individual atoms.
- You want a human-readable, diffable structure file.
Size trade-off
CML is verbose — the same molecule takes 50–100× more bytes than a SMILES string. Use it for interchange, not for storing a large library.