Chemical structures at the desktop: Integrating drawing tools with on-line registry files

Abstract

The need to share chemical information electronically across a variety of networks is apparent from the number of chemical information databases, discussion groups, and so forth. Chemical structures are an important part of this information, but, unfortunately, it is difficult to make them available across heterogeneous networks. Both hardware and software differences can introduce problems. This article is a result of a study to determine the current feasibility of exchanging electronic chemical structure information using common structure drawing and storage tools. While it is possible to transfer structure information electronically across heterogeneous networks and among different vendor packages, we found serious limitations. There are few standards for electronically storing structural information, and many of the commonly used formats are insufficient for describing ordinary structural features, such as salts, radicals, indefinite attachment points, and polymers. These “standard” formats, when they are supported by common drawing tools, are supported incompletely and inconsistently. It is also possible to exchange electronic chemical structure information between different hardware and software platforms, but this exchange often introduces critical inaccuracies. We explain the methods used to identify the current limitations of electronic structural information exchange and our conclusions about the need for better standard representations. © 1995 John Wiley & Sons, Inc.