Representation And Manipulation Of 3d Molecular Structures

The methods described in Chapter 1 are solely concerned with 2D representations of molecules based on the molecular graph. Such representations may be considered to constitute the “natural language” of organic chemistry. However, they only indicate which atoms are bonded together. The steric and electronic properties of a molecule depend on how its atoms can be positioned in space to produce its 3D structures or conformations. There has thus been much interest in the development of algorithms and database systems that deal with 3D representations of molecules and their conformationally dependent properties.


Zinc Hydroxyl Carbohydrate Aspirin Carbonyl 


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© Springer 2007

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