Contribution from Prof. Jonathan Goodman, University of Cambridge, et al.
“The InChI developers are keen to have feedback on the extension of the InChI so it can become an even more effective identifier for organometallic and molecular inorganic structures.
Please try out the latest version. Remember to switch the version to “Latest with Molecular Inorganics” to experiment with the new features. This will generate a non-standard InChI which is being tested for all molecules including those with bonds to metal atoms.
If you find something that looks wrong, or that you particularly like, please let us know. Please send the InChI, the molfile of the structure (use the Save as… button on the web demo to generate a molfile from a sketch of a molecule) and the reason for your interest.”
IUPAC InChI moves to GitHub to support sustainable chemical standards development
“The InChI (International Chemical Identifier) is a widely used standard chemical identifier that enables the connection and interoperability of chemistry data across the web. The core code and development framework of the InChI has now been migrated to GitHub, providing a foundation to support future extensions of the standard and associated applications, and to broaden the expertise supporting the standard. The first milestone of this work is the 1.07 version, recently approved by IUPAC (International Union for Pure and Applied Chemistry) and the InChI Trust and available for download at GitHub.
The InChI has been used to identify unique chemical structures for over 20 years and is implemented in chemistry toolkits and in databases across the world. The work to maintain and develop the software rested on the shoulders of one expert, Igor Pletnev, and following his sad death in 2021, it became urgent to move the code to a more open model. Completion of this move with a new fully tested and approved release makes the development of this digital standard more transparent. It will also enable the extension of the InChI to further classes of chemical compounds, in particular inorganic and organo-metallic compounds, as well as future modernisation of the codebase.”
“For over 20 years, InChI (International Chemical Identifier) has uniquely identified chemical structures in databases, journal articles, and supplier catalogues, across the web. It helps quickly determine if a chemical compound in a library is present in an internal repository or match data about chemical compounds across different databases. Reliable standards like InChI are essential for the FAIR principles (Findable, Accessible, Interoperable, Re-usable) in chemical data exchange.”
Chemical Structure Association Trust 