Updates

22 posts

InChI Symposium, San Diego Aug 2019

Status and Future of the IUPAC InChI
InChI Symposium held at the San Diego Convention Center, 23-24 August 2019

Introduction

Ray Boucher: InChI Trust Report

Ian Bruno: Overview of the Meeting

Community perspectives

Steffen Pauly: Deposit of chemical structure data from publications to public databases

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+ 

Future discussions

Mark Niklaus: InChI 2.0

Andrey Yerin: Stereochemical configuration

Jonathan Goodman: Variability

Summary

Richard Kidd, Ray Boucher: Keeping up the momentum: Brief report from the InChI San Diego workshop

IUPAC/InChI mini-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:
[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

Call for papers – Pure & Applied Chemistry – Research Data, Big Data and Chemistry

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

Update – March 2012

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.

Update – October 2011

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.

Update – July 2010

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.

Update – March 2010

A contract to investigate the feasibility of QC/validation tools, documentation and InChI extensions has been awarded to Digital Chemistry and the results will be available in mid 2010.

Support for the main InChI developer has been secured.

To expedite progress by the IUPAC InChI Subcommittee working groups, the InChI Trust has provided funds to hold the initial Task Group meetings for the working groups examining Markush structures and polymers, splitting the funding of these two groups with IUPAC.