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Chemical Structures as Mathematica Expressions

Robert Nachbar
Organization: Merck Research Laboratories

1999 Mathematica Developer Conference
Conference location

Champaign, IL

A simple hierarchical data structure (Mathematica expression) has been developed to represent the constitution (topology) of organic chemical structures. This representation supports the notion of chemical valence and stereochemistry. Mathematica expression patterns and built-in functions can be used to perform chemically meaningful transformations. The important aspects of the implementation will be presented, and as well as its strengths and weaknesses. Application of this methodology to chemical constitution optimization, non-rigid molecular symmetry group (automorphism group) construction, isomer counting, and chemical reactivity will be described.

*Science > Chemistry

chamical constitution optimization, molecular symmetry group, isomer, reactivity
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Nachbar_Chemical.nb (1.5 MB) - Mathematica Notebook