InChI: open-source chemical structure representation algorithm

Status and Future of the IUPAC InChI: Context and Use Cases August 16 – 18, 2017

National Center for Biotechnology Information, NLM, NIH, Bethesda MD, USA

 

This meeting brought together the InChI community, collaborators, working groups, and other interested stakeholders to define and improve upon the current state of the InChI and associated chemical information digital standard projects. A primary aim is to discuss where we have come to date, what more is needed for the chemical, biomedical, materials, and related academic and industry communities for proper and useful chemical structure standard representation of both small and large molecules. Setting the future direction and activities of InChI development is a major goal of the meeting.

 

A follow-on to the “Expanding IUPAC Standards for Chemical Information – industry applications & stakeholder perspectives” workshop at the European Bioinformatics Institute (EBI) in Hinxton, U.K. held this past March 2017, this meeting at NIH includes InChI working group sessions and presentations from various stakeholders.  The InChI working groups include mixtures (MInChI), tautomers, organometallics, positional isomers, stereochemistry, InChI for reactions (RInChI),  QR codes, and the InChI resolver.  Presentations about InChI and numerous use cases will be given by speakers from the InChI Trust, chemical publishers, chemical vendors, data vendors, software vendors, pharmaceutical companies, universities, US Government labs and offices, related standards groups and more.

Organizing Committee: Evan Bolton (NCBI), Ian Bruno (CCDC), Steve Heller (InChI Trust), Leah McEwen (Cornell University), Alan McNaught (InChI Trust), Fabienne Meyers (IUPAC)

DAY 1: Wednesday August 16, 2017

Digital Chemical Representation Roger Sayle, NextMove
The origin of the ‘n’ in InChI” – Steve Stein, NIST

Use cases: Scientific and practical solutions for research (academic, or industry)

Henry Rzepa, Imperial College London

Phillip Painter, University of California

Jonathan Goodman, Cambridge University

Issaku Yamada, The Noguchi Institute, Tokyo

Bret Daniel, Sigma-Aldrich          

 

Use cases: Projects/aggregation, applications/software (government, vendors, software)

Yulia Borodina, FDA

Peter Linstrom, NIST

Debra Audus, NIST, Polymers DB

Karl Nedwed, Bio-Rad

Andrey Yerin, ACD/Labs

John Mayfield, NextMove

 

Use Cases: Data publishing (publishers, databases)

Molly Strausbaugh, Chemical Abstracts Service

Richard Kidd, Royal Society of Chemistry

Graeme Whitley, Wiley

Jürgen Swienty-Busch, Reaxys Elsevier

Hans Kraut, Springer-Nature

 

InChI & Working Groups reports

RInChI  – Gerd Blanke

Mixtures – Leah McEwen

QR Code – Jeremy Frey

Tautomers – Marc Nicklaus

Organometallics – Ian Bruno

Polymers – Andrey Yerin

Large Molecules – Keith Taylor

Training/Education/Outreach – Bob Belford

Open file formats – Greg Landrum

Software status and InChI version 2 – Igor Pletnev & Dmitrii Tchekhovskoi

Software status and InChI version 2 – Dave Martinsen

 

DAY 2: Thursday August 17, 2017

Working groups and reporting

Large Molecules Keith Taylor
RInChI Gerd Blanke
Stereochemistry Andrey Yerin

Mixtures Leah McEwen
Organometallics Ian Bruno
Data Standards Handbook Dave Martinsen

InChI version 2.0 discussion – Igor Pletnev, Dmitrii Tchekhovskoi, and Marc Nicklaus

Open discussion on future of InChI code using online software development – Greg Landrum

InChI version 2.0 discussion Greg Landrum
Polymers Andrey Yerin
Training, Education, Outreach Bob Belford

DAY 3: Friday, August 18, 2017

Working groups and reporting

Tautomers Marc Nicklaus
Data Publishing Workflows Henry Rzepa
QR Codes Jeremy Frey

Open discussion on community wide issues – Peter Linstrom & Leah McEwen

  • Standard vs. non-standard InChI
  • Using and applying InChI specification

Next Steps and final results – Evan Bolton, chair