InChI and InChIKeys for chemical structures
The InChI Trust is a nonprofit charity that develops and promotes the use of the IUPAC InChI open-source chemical structure representation algorithm.
InChI with its associated InChIKey was developed as a non-proprietary international standard to represent chemical structures and has just celebrated its tenth anniversary. The Trust aims to develop and improve on the current InChI standard, further enabling the interlinking of chemistry and chemical structures on the web.
InChI v1.06 (https://www.inchi-trust.org/downloads/) is now available. This new version includes pseudo-atoms, which have a variety of uses including an improved description of polymers. There are also various bug-fixes and technical changes which will be very useful for programmers but which will probably not be noticed by everyone who uses the code just to generate standard InChI. The initial work for contracts for organometallics, coordination compounds, inorganics, and extended tautomers has been completed and the working groups are now analyzing and discussing the resulting work to determine the next steps.
The InChI Trust added two new positions to help advance the extension of the InChI code as well as its awareness and use across the community.
- Gerd Blanke (email@example.com) is the Technical Director for the Trust. He is working closely with the working groups to help move the various activities to delivery in next versions of the code. Gerd has held senior positions in information technology and services across the research area of life science and chemical industry. His business development skills span chemical and bio informatics, databases, data analytics, business Intelligence, project management, and management. (https://www.linkedin.com/in/gerd-blanke-b13115).
- Rudy Potenzone (firstname.lastname@example.org) is the Director of Outreach and Marketing, including extensions to the website, a newsletter (InChI OUTREACH), and a program to reach out to potential new sponsors, developers and users. Rudy is an accomplished executive with a proven track record of developing products for life science informatics, knowledge management, workflow systems and electronic lab notebooks. (https://www.linkedin.com/in/rudypoten).
InChI OUTREACH is the revised version of the InChI newsletter. It will be published on a regular basis every 2 to 3 months. We will include the latest news, topics of interest, discussions on various aspects of InChI. The first issue and a link to subscribe to future issues are available here:
Watch the videos to find out more about InChI and why it’s so cool!
What on Earth is InChI?
This video introduces the InChI standard to represent chemical structures.
The Googlable InChIKey
An InChIKey enables chemical structures to be uniquely identified on the web.
The Birth of the InChI
This video describes the background to the development of the InChI standard.
InChI and the Islands
The InChI standard – the International Chemical Identifier – enables the linking of information.