Kekulé was a
computer program
A computer program is a sequence or set of instructions in a programming language for a computer to Execution (computing), execute. It is one component of software, which also includes software documentation, documentation and other intangibl ...
named after the chemist
Friedrich August Kekulé von Stradonitz Friedrich may refer to:
Names
*Friedrich (given name), people with the given name ''Friedrich''
*Friedrich (surname), people with the surname ''Friedrich''
Other
*Friedrich (board game), a board game about Frederick the Great and the Seven Years' ...
. 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
The National Cancer Institute (NCI) coordinates the United States National Cancer Program and is part of the National Institutes of Health (NIH), which is one of eleven agencies that are part of the U.S. Department of Health and Human Services. ...
under a
Small Business Innovative Research Grant.
Overview
The program was created to satisfy a need at the NCI for entering
chemical structure
A chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target m ...
s into a
database
In computing, a database is an organized collection of data or a type of data store based on the use of a database management system (DBMS), the software that interacts with end users, applications, and the database itself to capture and a ...
. 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 has ceased to use the program.
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''.
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References
Chemistry software
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