Richard Kidd

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.

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:
[1] Large molecules (Evan Bolton)
[2] Organometallics (Ian Bruno)
[3] Mixtures (Leah McEwen, Gerd Blanke, Alex Clark)
[4] Education portal (Bob Belford, Vin Scalfani)
[5] IUPAC file formats – SMILES, CTAB (Evan Bolton, Vin Scalfani)
[6] Variability in InChI general discussion (Leah McEwen, Evan Bolton)
[7] Open discussion on other topics of community interest

Working agenda for the meeting is here.

For further details please contact Evan Bolton or Leah McEwen

Progress update from our Project Director (Aug 2017)

Ray Boucher, Stephen Heller, Alan McNaught, Chem. Int., 2017, 29 https://doi.org/10.1515/ci-2017-0316 Read the article

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

Warr, W.A., J. Comput. Aided Mol. Des., 2015, 29: 681. https://doi.org/10.1007/s10822-015-9854-3  Read the article

Version 1.00 of the RInChI – InChI for reactions – has been released and is available from the Download area

InChI version 1.05 has been released and is available in the Download area

Register now for our “State and Future of the IUPAC InChI” meeting at the NIH 16-18 August 2017 – more details here

Progress update from our Project Director (Mar 2017)

Progress update from our Project Director (Aug 2016)

Progress update from our Project Director (Feb 2016)

Progress update from our Project Director (Nov 2015)

Progress update from our Project Director (Mar 2015)

Catch up with our latest Project Director’s Report (August 2014)