Kekulé was a

computer program A computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components. A computer 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 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 determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of ...

s into a

database In computing, a database is an organized collection of data stored and accessed electronically. Small databases can be stored on a file system, while large databases are hosted on computer clusters or cloud storage. The design of databases s ...

. 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''.

References

Chemistry software {{chem-software-stub