Structural Organic Thinking and Computer Assistance in Synthesis and Correlation

作者：Jacques‐Emile Dubois · 发表于：Israel Journal of Chemistry · 年份：1975 · DOI：10.1002/ijch.197500042 · 被引用次数：9 · 研究领域：History and advancements in chemistry、Origins and Evolution of Life

Abstract Computer assistance in synthesis, in modern analytical identification, in correlation and documentation can be carried out either through adaptation programs which tend to be rather clumsy for current chemical presentation or through a reorganization of the latter. Current organization which, in its dual description of the “whole and the parts”, favours the parts (sub‐structures), is thus essentially based on fragmentation. To this pragmatic approach can be opposed another which consists of enhancing global description by means of a carefully chosen metalanguage with a rich syntax. A major advantage of such a global structural approach lies in its ability to produce, by programming, different specific sets of sub‐structures, including those found in current chemical presentation. The DARC system carries out this type of unitary organization by a generation law which builds structures (S) and organized populations or hyperstructures (HS). The topochromatic generation of a chemical corpus enables the latter to be fragmented and partitioned ad infinitum at will. Assisted classical and non‐classical fragmentation, the creation of external environments of structures, the exhaustive enumeration of structures and reaction pathways will be illustrated by examples drawn from our work in structural correlations and synthesis.