The Use of Enhanced Operator-machine Interfaces in Computer Aided Molecular Design

Abstract 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.

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