History and progress of the generation of structural formulae in chemistry and its applications.

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After a few remarks on the history of molecular modelling we de-scribe certain mathematical aspects of the generation of molecularstructural formulae. The focus is on the automatic generation of struc-tural formulae for the purpose of molecular structure elucidation andthe examination of molecular libraries. The aim is to give a reviewand to point to relevant literature. We demonstrate an applicationin the area of quantitative structure-property/activity relationships.Then, we give a glance on ongoing research in the generation of 3D-structures (stereoisomers and conformers), and finally we mention twoproblems that should be solved in the near future, the possible use ofhypergraphs, and the generation of patent libraries.
Original languageEnglish
JournalMATCH Communications in mathematical and in computer chemistry
Issue number2
Pages (from-to)239-280
Number of pages42
Publication statusPublished - 2007
Externally publishedYes