IUPAC name generation; challenges and evaluation

presentation · 14 years ago
by Daniel Bonniot de Ruisselet, Ferenc Csizmadia (ChemAxon)

The standardization of the chemical nomenclature is an old-established issue within the chemists' community. The IUPAC standardization was created first in 1921. This presentation gives an overview about the challenges of the IUPAC naming in cheminformatics softwares and talks about the ChemAxon's solutions for this problem. The major problems with the IUPAC naming is discussed in the first part of the presentation. Among these issues you can read about the difficulties of using the rules to define the principal chain of a structure, the method of the dearomatization and the problems to name the bridged cyclic structures. A solution for this issue was implemented in ChemAxon's Marvin family. In the evaluation part of the presentation you can find an overall comparison of the Marvin and its competing products including even the manual naming. Besides the Marvin family the IUPAC naming functionality can be used in other tools as well. For example it is implemented in the Marvin Sketch as an interactive, real-time naming function; the Instant JChem contains a batch naming feature etc.

American Chemical Society Spring meeting, March 25-29th, 2007