The Semantic Chemical Entity Specification was useful in pointing me towards InChl – IUPAC International Chemical Identifiers (Wiki page).
From the Wiki page:
The identifiers describe chemical substances in terms of layers of information — the atoms and their bond connectivity, tautomeric information, isotope information, stereochemistry, and electronic charge information. Not all layers have to be provided; for instance, the tautomer layer can be omitted if that type of information is not relevant to the particular application.
InChIs differ from the widely used CAS registry numbers in three respects:
- they are freely usable and non-proprietary;
- they can be computed from structural information and do not have to be assigned by some organization;
- most of the information in an InChI is human readable (with practice).
I like the compute from structural information aspect. Reminds me of Eric Freese and his topic map example that calculated extended family relationships based on parent/child, sibling relationships.
What other areas would benefit from computable identifications and how would you go about constructing them? Such that the same set of inputs results in the same identifier?
The Wiki page cites a number of other resources on chemical identification that will be useful if you are straying into work with chemical databases.