Add InChi and SMARTS strings to the species_database.yml file

[yantosca]

Your name

Bob Yantosca

Your affiliation

Harvard + GCST

Provide a clear and concise overview of the new feature requested.

Jessica Haskins (@jhaskinsPhD) has compiled a list of International Chemical Identifier (InChi) and SMARTS chemical identifiers for each GEOS-Chem species.

We propose to add these as fields to the GEOS-Chem species database file (species_database.yml) as an additional reference for each species. The SMARTS string in particular can describe the isomer structure of each molecule.

Reference(s)

1. S. Heller et al, InChI, the IUPAC International Chemical Identifier, Journal of Cheminformatics, vol 7, article 23 (2015). (link)
2. SMARTS: A language for describing molecular patterns (link)

Will you be implementing this feature yourself?

Yes, but I will need some help

Additional information

No response