Kekulé Program
Encyclopedia
Kekulé was a program named after the chemist Friedrich August Kekulé von Stradonitz
. The program was created starting in about 1990 by Joe McDaniel and Jason Balmuth while at Fein-Marquart Associates with funding from the National Cancer Institute
[NCI] under a Small Business Innovative Research Grant [SBIR].
The program was created to satisfy a need at the NCI for entering chemical structure
s into a database
. The format required for the database was a connection table while the published form of a structure was a drawing. The program could take a scanned image of the drawn structure and automatically read the atom labels (characters) and lines between atoms (bonds) to create the connection table for input into the database.
NCI continues to use the program although it is no longer commercially available.
Several articles describing the internal operation of the program were written and published in refereed journals such as the Journal of Chemical Information and Computer Sciences [JCICS] and even the popular press in Macworld (http://findarticles.com/p/articles/mi_hb197/is_199411/ai_n5566883)
Friedrich August Kekulé von Stradonitz
Friedrich August Kekule von Stradonitz was a German organic chemist. From the 1850s until his death, Kekule was one of the most prominent chemists in Europe, especially in theoretical chemistry...
. The program was created starting in about 1990 by Joe McDaniel and Jason Balmuth while at Fein-Marquart Associates with funding from the National Cancer Institute
National Cancer Institute
The National Cancer Institute is part of the National Institutes of Health , which is one of 11 agencies that are part of the U.S. Department of Health and Human Services. The NCI coordinates the U.S...
[NCI] under a Small Business Innovative Research Grant [SBIR].
The program was created to satisfy a need at the NCI for entering chemical structure
Chemical structure
A chemical structure includes molecular geometry, electronic structure and crystal structure of molecules. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together. Molecular geometry can range from the very simple, such as...
s into a database
Database
A database is an organized collection of data for one or more purposes, usually in digital form. The data are typically organized to model relevant aspects of reality , in a way that supports processes requiring this information...
. The format required for the database was a connection table while the published form of a structure was a drawing. The program could take a scanned image of the drawn structure and automatically read the atom labels (characters) and lines between atoms (bonds) to create the connection table for input into the database.
NCI continues to use the program although it is no longer commercially available.
Several articles describing the internal operation of the program were written and published in refereed journals such as the Journal of Chemical Information and Computer Sciences [JCICS] and even the popular press in Macworld (http://findarticles.com/p/articles/mi_hb197/is_199411/ai_n5566883)