Cheminformatics 1 (2004) 203â217 IOS Press Chapter 8 Hens Borkent Centre for Molecular and Biomolecular Informatics, University of Nijmegen, the Netherlands 1. Introduction 1.1. Past and present Up to the early 80s of the previous century, textbooks and model construction kits consisting of small plastic rods and metal pieces representing the various hybridization states of carbon and other atoms, formed the main educational chemistry teaching and visualization tools. When computer graphics technology became affordable enough to be employed in desktop computers, the possibility of manipulating chemical structures in 3D on a computer screen became gradually accessible to most chemists, both researchers and educators. Characteristic of the new software that started to emerge in the early 1980s was that it was no longer purely alphanumeric, but based on chemical structures, drawn in some way or another. The use of the mouse as a drawing device to create machine-readable structural formulas was a revolutionary innovation, which was shared by all the interfaces of the programs that performed structure-based tasks: reaction searching, synthesis planning, crystal structure searching and molecular modeling. Similar interfaces came into use for chemical text editors and soon it was realized that, besides the use in chemical research,
Cheminformatics – IOS Press
Published: Jan 1, 2004
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