THE USE OF ENHANCED OPERATOR MACHINE INTERFACES IN COMPUTER-AIDED MOLECULAR DESIGN

被引：2
|
作者：
LINERT, W
MARGL, P
NUSTERER, E
机构：
[1] Institute of Inorganic Chemistry, Technical University of Vienna, 1060 Vienna
来源：
COMPUTERS & CHEMISTRY | 1991年 / 15卷 / 01期
关键词：
D O I：
10.1016/0097-8485(91)80018-H
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Methods for the generation of redundant Connection Tables from verbal (IUPAC Based) or graphical inputs are presented. These features were combined with fast vector graphic routines to a molecular modelling program executable on microcomputers. The three-dimensional structure is calculated with standardized data and maybe refined with a fullscreen editor. Additionally, an algorithm for the ring closure problem based on principle of genetic (evolutionary) optimization is included. A programming language has been defined enabling the user to build his own applications to the program, e.g. transferring input or output data directly to other programs. As an example, a program for the calculation of partial charges on the basis of electronegativity equalization is given in the Appendix. © 1991.
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页码：1 / 10
页数：10
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