Representation Of Molecular Structure Research Articles

Automatic estimation of ring strain energies

A simple model has been developed which allows to estimate ring strain energies of monocyclic and bicyclic compounds. It can also be applied to polycyclic systems with reasonable accuracy. A computer program based on this model has been implemented which relies on a topological representation of molecular structures and performs the estimation of the effects of ring strain both on molecular energies and on reaction enthalpies.

The changing rôle of the symbol in the evolution of chemical notation

Computer techniques are indispensable for storing and retrieving information on the seven million different chemical substances now known, and will become increasingly important as their number and complexity grow. A necessary prerequisite is the unambiguous representation of molecular structure in terms of symbols suitable for computer usage. This article reviews the development of chemical symbolism from its inception in the ancient civilizations to its use in modern notational systems.

The design of computing systems for molecular modeling.

Computers have been used for molecular structure representation and manipulation for more than a decade. This particular application of computers to scientific problems is just a part of a larger pattern in the development of computer hard­ ware, software, and systems. This review focuses on the methods for solving molecular structure problems, using the emerging capabilities of computer hard­ ware, software, and the implementation of complete systems. The aspects of computer organization can be segmented and defined as follows:

An algorithm for finding the synthetically important rings of a molecule

An algorithm for finding rings in the computer representation of molecular structures is presented. The method generates only chemically important rings. The difficulties of deciding on the best algorithm are discussed.