Revamped Dispatch on the New InChI Version 1.07
Chemical standards transition to GitHub through IUPAC for a sustainable future.
The open-source chemical data powerhouse, InChI (International Chemical Identifier) version 1.07, is here! It's been given a thumbs-up by IUPAC and InChI Trust and is now accessible on GitHub under an MIT license. This version brings full backward compatibility, numerous bug fixes, and a robust foundation for future improvements.
Migrating InChI to GitHub facilitates the sustainable advancement of chemical standards. Users can easily test the new version using a web demo (https://iupac-inchi.github.io/InChI-Web-Demo/), which lets you draw chemical structures directly in your browser and generates the InChI on the spot.
We feel extra pumped because one of our team members is part of the ongoing development. She’s a long-time contributor to the inorganic chemistry segment of InChI and bagged a spot on the management committee in 2023.
In the pipeline are potential expansions of the standard, including applications for mixtures and reactions.
What's Happening Beyond Version 1.07?
InChI's current capabilities are geared towards single-component chemical substances, but it’s clear that extensions will be needed to fully embrace the world of chemical mixtures and reactions. Here’s a lowdown on the plans and possibilities:
Mixtures
- The dilemma: In its existing form, InChI can't encode or identify chemical mixtures, the norm in real-world applications like formulations, solvents, and commercial products.
- Future plans: The scientific community is considering creating extended layers or sub-formats within InChI, which would help capture mixture composition, including multiple components and their proportions.
Reactions
- The hurdles: While InChI does a great job representing individual reactants and products, it falls short when it comes to uniquely identifying chemical reactions themselves.
- Future directions: In order to represent reactions more comprehensively, InChI would need to capture information such as connectivity, reaction centers, stoichiometry, and potential reaction conditions. Several research groups and organizations have expressed interest in these extensions to better support reaction databases and cheminformatics applications.
A Collaborative Effort
The development of InChI, including proposed extensions like mixtures and reactions, is a team game, with the InChI Trust collaborating closely with the scientific and cheminformatics community. However, implementing these expansions comes with its technical challenges, like defining encoding and parsing rules, ensuring backward compatibility, and maintaining the robustness of the identifier.
For the most recent official updates, stay tuned to the InChI Trust or relevant cheminformatics resources and publications! (Note: This information is based on our best knowledge of current trends within the cheminformatics community.)
In the sphere of science and technology, the ongoing development of InChI includes expansions aimed at better handling chemical mixtures and reactions. For instance, future plans for mixtures involve creating extended layers or sub-formats within InChI to capture mixture composition, including multiple components and their proportions. Likewise, to represent reactions more comprehensively, InChI may need to capture information such as connectivity, reaction centers, stoichiometry, and potential reaction conditions. This collaborative effort is being spearheaded by the InChI Trust, working closely with the scientific and cheminformatics community, to ensure the adoption of appropriate chemical standards in various fields.
