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SIMPLE METHOD FOR THE REPRESENTATION, QUANTIFICATION, AND COMPARISON OF THE VOLUMES AND SHAPES OF CHEMICAL COMPOUNDS
Citation:
Stouch, T. AND P. Jurs. SIMPLE METHOD FOR THE REPRESENTATION, QUANTIFICATION, AND COMPARISON OF THE VOLUMES AND SHAPES OF CHEMICAL COMPOUNDS. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-86/048 (NTIS PB86200912), 1986.
Description:
A conceptually and computationally simple method for the definition, display, quantification, and comparison of the shapes of three-dimensional mathematical molecular models is presented. Molecular or solvent-accessible volume and surface area can also be calculated. Algorithms, programming considerations, accuracy, and time and storage requirements are discussed. The method requires no extensive programming skills and could be implemented on a desk-top computer.
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SIMPLE METHOD FOR THE REPRESENTATION, QUANTIFICATION, AND COMPARISON OF THE VOLUMES AND SHAPES OF CHEMICAL COMPOUNDSRecord Details:
Record Type:DOCUMENT( REPORT )
Product Published Date:12/31/1986
Record Last Revised:12/22/2005
Record ID:
31874