July 9, 2019
by Andrey Yerin, Project Leader, ACD Ltd.
2019 is a very special year for me—not just my 25th anniversary working for ACD/Labs (and the 25th anniversary of the company itself), but also the International Year of the Periodic Table and the celebration of the IUPAC Centenary! Such a lucky coincidence!
In 1994, I switched from ‘real chemistry’ to work on e-chemistry for ACD/Labs, and got engaged in the development of ACD/Name IUPAC software. Chemical nomenclature has become my life’s work, my scientific area of expertise, and my main hobby. Lucky me, being paid both for work and fun! With ACD/Labs, I really enjoyed the thrill of developing innovative products in our early years, in every area of our software engagement. It was pure fun with a lot of brainstorming and almost unrestricted imagination. Work was inseparably mixed with life, as many people almost lived at the office. To this day, as the company and products matured, and while many aspects of work became more routine, I still can find something interesting and inspiring in continuing ACD/Labs work with algorithmic and multi-language nomenclature, and in particular in my IUPAC engagement.
I am proud of the software we have built and how it has evolved and improved over the years. Periodically we may get a message from a customer pointing out that a generated name is incorrect, but fortunately in most cases it simply points to an area that needs further development or that ACD/Name already follows new IUPAC Organic nomenclature rules (Blue Book 2013) while some users are not fully aware of the changes in the nomenclature.
The IUPAC Chemical Nomenclature and Structure Representation division (Division VIII) is continuously active in keeping a nomenclature in accordance with scientific advances in chemistry. The nomenclature is a complex and constantly evolving subject, and our software continues to grow and develop with each version. Still I should make it clear that our work is not pure programming of existing IUPAC recommendations but is also a serious investigational work by the ACD/Labs team in the area. My long membership (1996–2019) in IUPAC nomenclature committees and projects not only gained us a deep knowledge of the subject, but also allowed us to share the results of our work, which led to several changes and new principles being incorporated in the current IUPAC nomenclature. This is also true for structure representation and InChI tools also, but that is a part of another story.
In our early years, the software competition included Beilstein’s Autonom and ChemInnovation’s Nomenclator, quickly followed by the emergence of several other nomenclature engines. Our own earliest publication around ACD/Name goes back to 1999 (Molecules 1999, 4, 255-263) and even at that time it described some options that still cannot be found in any other product today. As an independent review, and the most important article for the whole area of algorithmic nomenclature, I can point to another publication in Molecules “Improving the Quality of Published Chemical Names with Nomenclature Software” by Gernot A. Eller (2006, 11(11), 915-928) that clearly demonstrated that the “programs were far better than the average chemist”. Trusting the software with (supervised) name generation is no longer something that can be argued about—it is now a norm.
My favorite part of the paper was the conclusion that “the quality of names that are generated from ACD/Name is second to none”. A chemical nomenclature is too vast and complex for anyone to claim a development of all solutions, but in the 13 years since that comparison, and with additional players in this market and the ongoing development of ACD/Name, the conclusion seems to be the same.
I am grateful to ACD/Labs and my colleagues for the chance to work in this area and for the possibility to become a nomenclature expert, not only in programming chemical nomenclature, but also for 23 years participating in its development via various IUPAC projects.
Systematically and algorithmically yours,