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Chemical Structures as Mathematica Expressions
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| Organization: | Merck Research Laboratories |
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1999 Mathematica Developer Conference
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Champaign, IL
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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.
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chamical constitution optimization, molecular symmetry group, isomer, reactivity
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http://library.wolfram.com/conferences/devconf99/nachbar/
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| Nachbar_Chemical.nb (1.5 MB) - Mathematica Notebook |
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