Computer handling of chemical information

A variety of algorithms for the computer handling of chemical structure information have been described. The techniques for... 

Lynch, Michael F., Judith M. Harrison, William G. Town, and Janet E. Ash, Computer Handling of Chemical Structure Information, American Elseview Publishing Company, Inc., New York, N.Y., 1971. 

Lynch, M. F., Harrison, J. M., Town, W. G., Ash, J. E. Computer handling of chemical structure information. London Macdonald 1971... 

The investigation of molecular structures and of their properties is one of the most fascinating topics in chemistry. Chemistry has a language of its own for molecular structures which has been developed from the first alchemy experiments to modem times. With the improvement of computational methods for chemical information processing, several descriptors for the handling of molecular information have been developed and used in a wide range of applications. 

The arrival of computers in every chemical laboratory has made possible the use of multivariate statistical analysis and mathematics in the analysis of measured chemical data. Sometimes, the methods were inadequate or only partially suitable for a particular chemical problem, so handling methods were modified or new ones developed to fit the chemical problem. On the basis of these elements, common to every field of chemistry, in 1974 a new chemical science was identified chemometrics, the science of chemical information. In the same year, Bruce Kowalski and Svante Wold founded the Chemometrics Society, which since then has been spreading information on multivariates in chemistry all over the world. 

This paper addresses the computer-based algorithms that support the handling of chemical substance information. Since the methods used to represent information about chemical substances are critical to the nature of the algorithms used, a variety of chemical substance representation systems are presented, along with the various system processes necessary to handle computer-based files of chemical substance information. 

Lynch and others [4] provide an overview of principles and techniques for computer handling of information on chemical substances, and the characteristics of information handling systems utilizing these principles and techniques. 

The ability to represent uniquely a chemical compound is a fundamental requirement for storage or transmission of chemical information. We define compounds by their molecular structure, as shown in two-dimensional diagrams or stored in computers. Pronounceable names have been developed for oral and written communication, ranging from the trivial, containing no structural information, to completely systematic names, which can be decoded to yield the original structure. However, the application of systematic nomenclature to complicated structures requires expert knowledge of elaborate systems of nomenclature rules. The use of systematic nomenclature to convey information about the increasingly complex molecular systems handled by today s chemists is both laborious and inefficient. 

---