New publication in J. Cheminformatics online
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
Many metal complexes and organometallic compounds cannot be described properly by existing molecular identifiers or descriptors such as SMILES and InChI. These formats remove important topological information by cutting metal bonds or representing hydrogens according to valence rules. These characteristics can be problematic when using InChI and SMILES for chemistry beyond the organic realm. In contrast, TUCAN is a canonical serialization format that is independent of domain-specific concepts of structure and bonding. The serialization is solely based on the molecular topology and atomic numbers. TUCAN is bidirectional, allowing the format to serve as both identifier and descriptor.
The full article TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson can be viewed on the publisher's website and the software tool on GitHub.