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

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.