Nomenclature and Structure Representation Division (VIII)
Title: Graphical representation standards for chemical structure
Chairman: William G. Town
Jonathan Brecher, Sean
Conway, Helen Cooke,
Pat Giles, Harry
Gottlieb, Matt Griffiths,
Richard M. Hartshorn,
Bedrich Kosata, Alan
McNaught, Gerry P.
Nyitrai, Warren Powell,
Ann Smith, Keith
T Taylor, Antony
Williams, and Andrey
Completion Date: 2008 - project completed
To extend IUPAC's leadership in the development of standard nomenclature
and terminology in chemistry into the domain of chemical structure diagrams.
To provide a single, comprehensive set of guidelines for creating chemical
structure diagrams in printed and in electronic media.
To enable IUPAC to serve as the principal, authoritative source for
chemical structure representations.
Although some existing IUPAC nomenclature recommendations already discuss
some aspects of chemical structure diagrams, they do so only tangentially.
Even if they were to be collected in one location, these existing recommendations
on chemical structure diagrams are incomplete, and do not discuss many
basic issues. As a result, many organizations have formulated their
own guidelines for creating chemical structure diagrams; however, none
of those guidelines is comprehensive. Provision of a single, comprehensive
set of guidelines for creating chemical structure diagrams would be
a significant benefit to the chemistry community.
The project has begun informally with a "scoping exercise"
in which some 20 members of the chemistry community were invited to
discuss those aspects of creating chemical structure diagrams which
are amenable to standardization through IUPAC recommendations. Some
draft recommendations were created during the course of that scoping
exercise, and these will serve as a useful starting point (See <www.angelfire.com/
sc3/iupacstructures/>). The participants in the scoping exercise
also identified several areas that are likely to be contentious or otherwise
were incompletely specified; those areas will receive specific attention
during the course of the project. We are excluding polymer representations
for now but if time permits we will address polymers and add one or
more names of polymer nomenclature experts to the task group.
With the ever-increasing importance of electronic publication, this
project will consider issues related to the production of chemical structure
diagrams both in printed and in electronic media. Where possible, every
effort will be made to ensure identical recommendations in all media.
The recommendations for the production of chemical structure diagrams
will aid in the correct recognition of structural information by the
IUPAC/NIST Chemical Identifier
In some cases, the current state of chemistry software may preclude
the use of the most-preferred styles for chemical structure diagrams.
When necessary, this project will also provide practical advice for
the production of electronic chemical structure diagrams according to
the current state of the art of chemistry software. It is likely that
this project will also produce a set of recommendations for enhancements
that chemistry software developers may undertake to improve that state
of the art.
The first IUPAC Recommendations on this topic, titled 'Graphical
representation of stereochemical configuration' has been published in
78(10), 1897-1970, 2006.
A second manuscript titled 'Graphical Representation Standards for
Chemical Structure Diagrams' is being prepared for publication in Pure
Appl. Chem. A draft is submitted to public review comments until
30 June 2007.
> see provisional recommendations
Feb 2008 - Project completed - IUPAC Recommendations
published in Pure
80(2), 277-410, 2008.
Last update: 18 February 2008
<project announcement published in
Jul-Aug 2004 issue>