Inchi News

InChI History & News Archive


InChI 1.07 release candidates - currently RC2 (June 6, 2024)

The team are clearing some further identified bugs and testing ahead of approval of this new 1.07 release. Meanwhile planning for the next major release is ongoing.

https://github.com/IUPAC-InChI/InChI

InChI In Action In Aachen - 24-25 July 2024 (June 6, 2024)

Technical meeting, focussing on organometallics, inorganics, stereochemistry and
programming issues.

Day 1 pm only
General overview / status overview (public web presentation – registration link to follow) (2-3pm CET)

Testing & GitHub

Group reporting: RInChI, Stereochem, Polymers, Inorganics

Directions of InChI
Compression/Hashing of InChI string
• Pain points/gaps of InChI
• InChI and legislation
• Potential opportunities in industry

Day 2
Inorganics prototype, inorganic stereochemistry, enhanced (organic) stereochemistry (am)
• Feedback on actual status of inorganics prototype
• Discussion: status of planned inorganic stereochemistry enhancements
• Discussion: status of planned “enhanced stereochemistry”
• Changes of the InChI format related to inorganics/organometallic enhancements and enhanced stereochemistry, need for additional stereochemistry layers

Architecture of InChI: MInChi, NInChI, RInChI (pm)
• Shared code stream?
• Common data input format? Adapted UDM format
• Application InChI deliveries
• Test environments and test data

Catch up on progress and plans for InChI (April 21, 2024)

We held an online update on InChI on 26th March, covering current status and future roadmap for the standard:

Technical Update
InChI Subcommittee / Working Group Update
InChI Trust Organisational Update
IUPAC CPCDS Update

View the recording: (Passcode: 2%9QJ%+y)

https://rsc.zoom.us/rec/share/XtSZWY8yaXQIuK-Qx_Ganm0_By0FVvxogb9w20J0iVo_2Rn2VM3csyrV49H7v-Ck.7Vr7WgdKEzxWSvDs?startTime=1711457693000

InChI Project Update for 2024 (January 7, 2024)

In 2021-2023, the InChI Trust decided to significantly invest in creating additional roles for outreach and technical direction – spending from our reserves to accelerate InChI development and transition this to a more open and transparent model. This was followed by the sad passing of Igor Pletnev, our primary developer, in late 2021.

Since then, much progress has been made transitioning the existing code to a GitHub environment, developing additional understanding of the code, fixing bugs and creating testing protocols that build on previous practice. This work has taken place at RWTH Aachen, supported by the NFDI4Chem project and the Volkswagen Foundation. The next ‘new’ version of InChI – rebuilding of the current version 1.06, cleaned-up and with additional bugfixes, is in testing and will be available for the IUPAC InChI Subcommittee and CPCDS to approve soon. The code now lives on GitHub – we are also working through the governance needed for this new development model aligned with IUPAC.

In parallel, much has been achieved by the Working Groups and the IUPAC InChI Subcommittee in agreeing the scientific requirements for extensions of the standard, and for implementation investigations to inform our technical roadmap.

The roadmap below covers both extensions to core InChI, and to InChI applications (RInChI, MInChI, the web demo and the resolver). Additional Working Groups are still considering their requirements.

In addition to the development resource at RWTH Aachen, we will also be supported by cheminformatics expertise from a new position at the Beilstein Institute. The InChI Trust is very grateful for this in-kind support from these organisations, and partnerships such as these are a fantastic way to achieve step-changes in speed of delivery, building on the core financial support from the Trust’s members, and input from IUPAC’s expert volunteers.

Having drawn on our reserves to catalyse these activities, the Trust now needs to reduce its annual spend so this is covered by core revenue. Given the focus on the technical roadmap for 2024-2025, we have prioritised our support towards technical oversight, coordination and planning. As a result we are reducing the support for roles in other areas. This refocus will enable us to deliver enhancements to InChI that have been long desired by our user community and grow partnerships and member contributions that will support further scientific activities to push the standard forward.

schematic of the InChI development roadmap for 2024-2025

InChI Poster at the CODATA Meeting in Salzburg Oct 23-26, 2023 (October 23, 2023)

Gerd Blanke presented a poster at the CODATA Meeting in Salzburg, Austria, the week of October 23, 2023. He highlighted new additions to the InChI Standard that are in development and coming soon in the next release. Poster here.

Beilstein Institute Announces InChI Focused Job Opening (September 6, 2023)

The Beilstein Institute is looking to extend their current portfolio of open science projects by collaborating with the InChI Trust and they have created a new position at the Beilstein Institute focused on InChI. This is a unique opportunity to directly contribute to an international project by working in conjunction with the InChI community while contributing to the goals of a long-standing non-profit organization.
 
For more information go to https://www.beilstein-institut.de/en/about-us/jobs/

Deadline was November 15th 2023

InChI Trust Aug 12, 2023 Seminar Agenda (July 26, 2023)

The InChI Trust agenda for the seminar on Aug 12, 2023 is available at https://www.inchi-trust.org/inchi-seminar-12-aug-2023/

InChI Workshop on Inorganic Stereochemistry (July 25, 2023)

A workshop on InChI and inorganic stereochemistry was held in Aachen Germany in May 2023. A summary of that meeting is now included here along with links to more details on the discussion and decisions. Learn more about the Inorganics Working Group at: https://www.inchi-trust.org/inorganics/

InChI Mentioned in C&EN Article (March 27, 2023)

InChI is mentioned by Greta Heydenrych, Executive Director of IUPAC, in an interview in today's issue of C&E News. Dr. Heydenrych was asked what sectors of chemistry are precipitating the most changes? She replied "materials science, supramolecular chemistry . . . and our work on establishing digital representations of compounds, such as that with the InChI [International Chemical Identifier] Trust, and development of other digital standards . . .”

Sonia Herres-Pawlis Appointed to the InChI-Trust Board of Directors (March 2, 2023)

Congratulations Sonia Herres-Pawlis who joins the InChI-Trust Board of Directors. Dr Herres-Pawlis is on the faculty at Aachen University. Her research interests include Oxidation and Polymerisation Catalysis, Bioinorganic Chem, Green Chem and general Inorganic Chem.

Planning InChI Activities for 2023 (December 19, 2022)

We are planning to participate in several conferences in 2023 as well as hold at least two events. We expect to participate in BioIT World sessions, both ACS meetings and probably another one or two. In addition we are planning a mostly in-person event in Cambridge UK in the spring and adjacent to the San Francisco ACS meeting in August. Details will follow early next year.

Happy New Year!

InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev (August 25, 2022)

This symposium honoring the many contributions of Igor Pletnev to the InChI project was held as part of the ACS Chicago 2022 meeting on Sunday August 21. Also covered were many research and development efforts to extend the InChI standard into additional areas of chemistry. The slide decks for these presentations are now available here.

Research Assistant/Associate - Software Development Position Open (July 1, 2022)

Professor Dr. Sonja Herres-Pawlis, Institute of Inorganic Chemistry at RWTH Aachen University, has announced an open Reseach Assisstant position. The work will include further development of the IUPAC International Chemical Identifier (InChI), documentation of the programming developments and testing of extensions. The research group investigates topics in bioinorganic chemistry, sustainable polymerization catalysis, coordination chemistry and catalytic applications.

The positions have been filled.

The InChI Trust Session at the Fall 2022 ACS Meeting in Chicago (June 16, 2022)

The InChI Trust held an all day session at the August 2022 ACS Meeting in Chicago. The session covered the InChI standard as well as many extensions to the standard that are under development. The slide decks for these sessions are coming soon.

InChI Technical Sessions in Cambridge UK June 17-19 (June 9, 2022)

Technical sessions were held in person and virtually on June 17-19 for several of the extension projects for the InChI Standard. The topics covered included: organometallics, extended stereochemistry and tautomers. The slide decks are not available at this time. See presentations from the Fall 2022 ACS Meeting.

SciFinder Adds InChI Key to Substance Searching (April 25, 2022)

SciFinder Search Substances Expanded to Include Searching With InChI Key

Chemical Abstracts Service announced that they have added an Advanced Search Field to search substances by InChI Key to SciFinder. InChI Key was added to a new Chemical Identifier subsection along with Chemical Name. Multiple entries must be delimited by a comma, space, or semicolon.

InChI Days 2022 Symposium (April 7, 2022)

Our InChI Days 2022 virtual symposium brought together much of the InChI development community to discuss directions and future evolution of the InChI Standard. While the InChI Standard is quite stable and used across much of the organic chemistry space, our symposium covered a wide and diverse suite of extensions being studied by working groups of experts in each area. Topics covered by these teams at our meeting included extended stereochemistry, extended tautomers, polymers, Markush/variable structures, mixtures, reactions, nanomaterials, isotopologues and the use of QR codes. We have the slide decks from the sessions available here on our website . If you are interested in InChI or any of these extensions, sign up for our newsletter InChI OUTREACH: SUBSCRIBE to InChI OUTREACH.

Menu Items Under RESOURCES Expanded (March 24, 2022)

Check out the items under the RESOURCES menu item from the upper right menu bar. We have expanded these to include:
• OER - Open Educational Resources for InChI - devoted to the use of InChI with many tools and resources
• Full Bibliography of articles about, referencing or use InChI
• Selected articles focused on an Overview of InChI
• Selected articles focused on Drug Discovery that include use of or reference to InChI
• AI or Machine Learning papers that reference InChI
• More general 'science' papers that reference InChI

Open InChI Days in final planning - register now (March 17, 2022)

Open InChI Days 2022 will be held virtually on April 5-6, 2022. We are in the final planning stages with the Agenda. See the Agenda, more information and to register for the event on the event webpage: HERE. This will be a virtual meeting.

InChI Outreach issue 2 available (March 9, 2022)

The InChI OUTREACH newsletter issue 2 is now available to VIEW.

InChI OUTREACH Newsletter Issue 2 will be available shortly (March 3, 2022)

If you would like to be added to our InChI OUTREACH distribution list, CLICK HERE.

Open InChI Days 2022 - planned for April 5-6, 2022 (March 2, 2022)

The previously planned in person InChI Technical meeting for April is being moved to June 19-21. More information on that shortly. Open InChI Days 2022 will be held virtually on April 5-6 coverring current InChI topics. See more information HERE

InChI Trust Website Updated (February 12, 2022)

The InChI Website has been updated and a number of new areas added:
• a Working Group page with all the projects listed; a webpage for each Working Group
• The Bibliography has been divided into 4 sections: 1: InChI overview; 2: code development; 3: drug discovery papers; 4: ML/AI or other scientific papers
People overviews have been added: Board; InChI Team; Working Group Leaders and Members

First Issue of InChI OUTREACH Released (November 15, 2021)

InChI OUTREACH 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:

We sadly note the passing of Igor Pletnev (November 10, 2021)

Igor Pletnev was the developer and caretaker of the InChI software algorithm for 15 years, first at NIST and then at the InChI Trust. Over the years Igor made great contributions to the InChI project. His knowledge of both chemistry and computer programming made him a unique person to carry out all these tasks while interacting with chemists around the world on an almost daily basis. While there were many demands on his work efforts with the InChI algorithm, Igor always was calm and friendly to all, a true professional at all times. He will be missed and dearly remembered for all of his outstanding work by all of us at InChI Trust and the global community of InChI developers and users.

New Team Members Added (September 1, 2021)

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 protected]) 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 ([email protected]) 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 Code Release 1.06 (December 15, 2020)

InChI v1.06 (https://www.inchi-trust.org/wp/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 VU steps.

InChI 1.05 and Reaction InChI (RInChI) 1.0 Released (January 27, 2017)

Version 1.05 of the InChI software was released, along with version 1.00 of the Reaction InChI (RInChI)

InChI 1.04 and the InChI Certification Suite Released (June 1, 2011)

Version 1.04 of the InChI software was released as well as an InChI Certification Suite which is designed to check the correct installation of the InChI software. Certification logos for correct installations as well as InChI Trust member and supporter logos are provided by the InChI Trust.

The InChI Trust was formed (July 1, 2009)

The InChI Trust was formed. The 2009 Board of Directors consists of 8 members: The Royal Society of Chemistry • Nature Publishing Group • Elsevier Properties SA • Thomson Reuters • John Wiley & Sons • FIZ CHEMIE • Taylor & Francis • IUPAC

Standard versions of InChI and the InChIKey released (January 6, 2009)

Standard versions of InChI 1.02 and the InChIKey were released, which took the original algorithm with its many variable parameters and fixed them so that interoperability between databases and resources with InChIs could be achieved.02

InChIKey - a shorter hash key version of InChI (June 3, 2008)

A shorter hash key version of InChI, known as InChIKey was developed by Igor Pletnev. This alternative format is much more suitable for use in search engines and offers many new possibilities for software applications.

InChI Version 1 Released (August 1, 2006)

version 1 of the IUPAC International Chemical Identifier (InChI) was launched. The development and associated programming work was predominantly carried out by Dmitrii Tchekhovskoi.

IUPAC Chemical Identifier Project - InChI - Initiated (June 1, 2001)

The IUPAC Chemical Identifier project began in collaboration with the US National Institute of Standards and Technology (NIST). The aim was to devise a computer based algorithm yielding a unique label for any chemical structure, regardless of how it was represented (on screen).

First Organizational Meeting for InChI (June 5, 2000)

From a meeting with a wide range of users of chemical nomenclature including database providers, patent officials, international trade representatives, et al, under the direction of Alan McNaught, it was decided that InChI would be an IUPAC initiative to meet the needs of the chemical and related communities.

Initial Proposal for a Public Domain Structure Standard (June 1, 1998)

Steve Heller initiated a proposal at the National Institute of Standards and Technology (NIST) for a public domain structure representation standard for the NIST databases, along with Steve Stein who was the initial designer and architect for the project.

(January 6, 2022)

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