The InChI Trust added two new part-time positions to help advance the extension of the InChI code as well as its awareness and use across the community.
- Gerd Blanke (firstname.lastname@example.org) has started as the Technical Director for the Trust. He will work 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@example.com) is serving as 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).
In March 2021, shortly after version 1.06 of the InChI software was released, the InChI Trust and the NIH sponsored a workshop to give users the opportunity to get answers to questions about the new release. The webinar was well attended with 240 people logged into the Zoom workshop, from 37 different countries.
Questions were answered by an expert panel consisting of Jonathan Goodmann, Evan Bolton and Gerd Blanke.
The Trust Board thanks the NIH and NCI for their organizing and running the workshop meeting. In particular the Trust wishes to thank Janelle Cortner (NCI) and her staff for the logistics provided. The event was moderated by Steffen Pauly.
Status and Future of the IUPAC InChI
InChI Symposium held at the San Diego Convention Center, 23-24 August 2019
Ray Boucher: InChI Trust Report
Ian Bruno: Overview of the Meeting
Steve Boyer: Patents
Lutz Weber: Ontologies
Tina Qin:Teaching InChI to chemistry students
Peter Linstrom: NIST WebBook
Bob Belford: Education – InChI OER
Hunter Moseley: Isotopologues
Richard Kidd: Open Source Development
Roger Sayle: SMILES and IUPAC
Yulia Borodina: InChI at the FDA – recent developments, current challenges
Markus Bussen: ChemChain
Project and working group updates
Alex Clark: Mixtures (CDD/NIH projects) MinChI
Leah Rae McEwen, Evan Bolton: Large Molecules – complementarity w/ HELM & Mixtures
David Deng: Use case of HELM
Andrey Yerin: Polymers
Gerd Blanke: Reaction Inchi, RInChI
Marc Niklaus: Tautomers
Ian Bruno: Organometallics
Richard Hartshorn: QR Codes
Vin Scalfani: SMILES+
Mark Niklaus: InChI 2.0
Andrey Yerin: Stereochemical configuration
Jonathan Goodman: Variability
Richard Kidd, Ray Boucher: Keeping up the momentum: Brief report from the InChI San Diego workshop
There will be an IUPAC/InChI mini-workshop at the upcoming Boston ACS meeting. It will be held on the Friday Aug 17 and Saturday Aug 18 prior to the ACS meeting in the Westin Waterfront next to the convention center. There are several break-out sessions planned on current topics relevant to InChI and IUPAC data standards, and some meetings of the InChI Trust. We envision this to be a working meeting focused on advancing various projects and proposals at various stages of completion.
Topics and discussion leads expected:
 Large molecules (Evan Bolton)
 Organometallics (Ian Bruno)
 Mixtures (Leah McEwen, Gerd Blanke, Alex Clark)
 Education portal (Bob Belford, Vin Scalfani)
 IUPAC file formats – SMILES, CTAB (Evan Bolton, Vin Scalfani)
 Variability in InChI general discussion (Leah McEwen, Evan Bolton)
 Open discussion on other topics of community interest
Working agenda for the meeting is here.
The International Union of Pure and Applied Chemistry (IUPAC) held a symposium on Research Data, Big Data, and Chemistry at the 2017 World Chemistry Congress in São Paulo. The Union published a special issue of Chemistry International (CI) to accompany the symposium (https://doi.org/10.1515/ci-2017-0300). We have been asked to develop a special issue on a similar topic for Pure and Applied Chemistry (PAC), the scientific and technical journal of the Union. The CI issue focused on the historical context around research data in chemistry, and also looked at current issues and advocacy around research data. In the PAC issue, we also seek to include more specific examples of research data sharing, successes of big data analyses in chemistry and related areas, ethical considerations in applications of big data technologies in the sciences, as well as education and outreach. The target article length is 8-15 published pages, approximately 4000-7500 words. We aim to receive manuscripts before the end of the year, for publication in the first half to 2018. PAC offers ahead-of-print publication, so articles will be posted as accepted. In addition, PAC offers hybrid Open Access options for authors who desire immediate OA. Authors are also allowed to self-archive the final published manuscript 12 months after publication.
We would welcome your submission to this special issue. If you have any questions, please let us know. We can provide additional details, including instructions on submission. All manuscripts will be subject to the usual PAC peer review process. Also, if you have any colleagues who might be interested in submitting a publication in this area, please let us know.
Thanks for your interest,
Leah McEwen, Cornell University
David Martinsen, David Martinsen Consulting
Sunghwan Kim, Paul A. Thiessen, Evan E. Bolton, Jie Chen, Gang Fu, Asta Gindulyte, Lianyi Han, Jane He, Siqian He, Benjamin A. Shoemaker, Jiyao Wang, Bo Yu, Jian Zhang and Stephen H. Bryant.
Nucleic Acids Research. 2015 Published online 22 September 2015.
Our recent set of videos are now available on YouTube (and via the home page) – please use them and let us know what you think!
Read the papers from “The IUPAC International Chemical Identifier (InChI) and its influence on the domain of chemical information“, the special issue of J. Cheminf., 2012
Catch up with our latest Project Directors Report (August 2013)
An all-day symposium dedicated to the International Chemical Identifier (InChI) will be held at the 243rd ACS National Meeting in San Diego, CA. In sixteen presentations (including several talks by InChI Trust members and supporters) the current status and future of the InChI will be discussed and the use and usefulness of InChIs in databases, publications, software and other resources will be presented. The InChI Symposium Speakers Dinner is sponsored by the InChI Trust.
The InChI Symposium takes place in Room 27A of the San Diego Convention Center on Wednesday, 28th March 2012, and starts at 8:30 am.
The InChI Trust and the International Union of Pure and Applied Chemistry (IUPAC) are pleased to announce the release of a new version of the IUPAC International Chemical Identifier (InChI) software. Version 1.04 of the open source software is now available on the InChI Trust Download page. This version now supports the chemical elements up to 112, copernicium (the last one which is currently recognized by IUPAC; support for elements 105-112 is newly added). The inchi-1 executable (both Windows and Linux versions) now allows the processing of multiple input files in a single run (common file name wildcards are recognized).
The InChI Certification Suite is now available from the InChI Trust. This software was developed to check that an installation of the InChI program has been performed correctly. More information on the InChI Certification Suite and the contact information can be found here.
New InChI working groups on “Inorganics” and “Biopolymers & Proteins” are planned for 2012.
The InChI Trust has initiated a contract with GGA Software Services LLC for its subsidiary SciTouch LLC to develop software programs to test and certify that InChIs and InChIKeys produced by whatever means are correct and valid. This work will expand on and make even more robust the original programs developed by NIST as part of the original InChI project. Trust members and others are contributing both large and diverse databases for testing to assure that current and future versions of the InChI software are of the highest possible quality and meet all needs of the community using the InChI algorithms. We expect the testing software to be available in autumn 2010.
The InChI Trust and the International Union of Pure and Applied Chemistry (IUPAC) are pleased to announce the release of a new version of the IUPAC International Chemical Identifier (InChI) software. Version 1.03 of the open source software is now available (Download page).