| Main Title |
Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds. |
| Author |
Stouch, T. R. ;
Jurs, P. C. ;
|
| CORP Author |
Pennsylvania State Univ., University Park.;Health Effects Research Lab., Research Triangle Park, NC. |
| Year Published |
1986 |
| Report Number |
EPA-R-811037; EPA/600/J-86/048; |
| Stock Number |
PB86-200912 |
| Additional Subjects |
Computer graphics ;
Mathematical models ;
Volume ;
Algorithms ;
Organic compounds ;
Computerized simulation ;
Molecular structure ;
Reprints ;
Molecular models ;
Surface area ;
Three dimensional
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB86-200912 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| Collation |
12p |
| Abstract |
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. |
| Supplementary Notes |
Pub. in Jnl. Chem. Inf. Comput. Sci 26(1), p4-12 1986. Sponsored by Health Effects Research Lab., Research Triangle Park, NC. |
| NTIS Title Notes |
Journal article. |
| Title Annotations |
Reprint: Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds. |
| PUB Date Free Form |
c1986 |
| Category Codes |
7D; 9B; 99F |
| NTIS Prices |
PC A02/MF A01 |
| Primary Description |
600/11 |
| Document Type |
NT |
| Cataloging Source |
NTIS/MT |
| Control Number |
622716355 |
| Origin |
NTIS |
| Type |
CAT |
