InCHI Changing Pace

doi:10.1515/ci-2024-0211

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InCHI Changing Pace

Published/Copyright: April 2, 2024

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From the journal Chemistry International Volume 46 Issue 2

Abstract

The InCHI Trust announces 2024 to be a year of transition for the International Chemical Identifier (InChI), which is already showing noticeable delivery.

In 2021-2023, the InChI Trust decided to significantly invest in creating additional roles for outreach and technical direction—spending from its 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, the 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 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; the Trust is 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 on 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 (R for Reactions), MInChI (M for Mixtures), the web demo, and the resolver). Additional Working Groups are still considering their requirements.

In addition to the development resource at RWTH Aachen, the InChI projects 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 the 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, support towards technical oversight, coordination and planning is the first priority, and roles in other areas are being reduced. This refocus will enable the delivery of InChI enhancements that have been long desired by the user community and grow partnerships and member contributions that support further scientific activities to push the standard forward.

Quick links to noteworthy updates:

The InChI code and releases—from the latest beta back to 1.03—are now available on GitHub, and future developments will be based on this refreshed and active codebase: https://github.com/IUPAC-InChI/InChI. Thanks to all who contributed to this fantastic effort.
The Open Education Resource paper has been published in Chemistry Teacher International: https://doi.org/10.1515/cti-2023-0009. Thanks to Bob Belford and his working group. (See more p.32)

For updates, see https://www.inchi-trust.org/

Published Online: 2024-04-02

Published in Print: 2024-04-01

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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