Project Details InChI Requirements for Representation of Polymers

Project No.:
2009-042-1-800
Start Date:
01 March 2010
End Date:
30 September 2015
Division Name:
Chemical Nomenclature and Structure Representation
Division No.:
800

Objective

To establish requirements for extending the applicability of the IUPAC International Chemical Identifier to polymeric substances.

> Link to InChI subcommittee

Description

The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting a well-defined chemical structure as a unique machine-readable character string, suitable for electronic data storage, searching and exchange. The IUPAC Division VIII InChI Subcommittee is now working on widening the range of applicability of the Identifier, and with this in mind is creating a number of projects designed to facilitate various extensions. In each case the aim is to define precisely the requirements for structural representation in areas of chemistry not currently handled satisfactorily by InChI, bearing in mind that these requirements are to be translated into extensions of the InChI algorithm. Discussions will take place by e-mail and at two face-to-face (annual) meetings. Once established, the requirements will be applied to the necessary software development by contractors appointed and paid by the InChI Trust, a non-profit entity funded by external organizations that use and benefit from the InChI algorithm. The present project is devoted to development of recommendations for representation of polymeric substances enabling their treatment by InChI procedures and computer treatment in general. The discussions will take into account the conclusions of a Division VIII working group meeting on this topic in Prague on June 3rd 2005.

Progress

March 2012 update: The task group reported at the Subcommittee meeting. (See InChI SubCommittee March 2012 minutes, Attachment D). The polymers/mixtures working group has submitted its recommendations, and is working to incorporate the new representations.
Having defined the requirements, it is next to the InChI Trust to organize implementation.

Basic support for polymers is included in a recent code update for InChI (v. 1.05) but is still in beta (testing with live users)… (see short update in CI Jan 2018 https://doi.org/10.1515/ci-2018-0109)

Page last updated 16 Feb 2018