Masters Theses

Date of Award

8-1986

Degree Type

Thesis

Degree Name

Master of Science

Major

Computer Science

Major Professor

Kevin C. O'Kane

Committee Members

David Straight, John E. B.

Abstract

TeX is a widely used document formatting system. Its capabilities for mathematics typesetting make it attractive to use TeX in many scientific and technical fields. A TeX version that is intended to be fully useful for typesetting chemistry documents has to make the printing of chemical structure formulas about as convenient as the printing of complex mathematical expressions. The work described in this thesis constitutes a possible approach to enhancing TeX with structure-drawing capabilities.

The LaTeX picture environment, a simple graphics facility which is part of the LaTeX package of TeX macros, was used to draw the bond lines of chemical structures with branches and ring systems. TeX's integer variables and conditional facility provided the flexibility to draw many different structures from a limited number of basic fragments. Thirty-five macros were written to print these fragments - the most commonly occurring branching patterns, alicyclic systems, and heterocycles. Instructions are given for combining fragments from several macros to larger structures and to chemical equations. Diagrams of print quality are produced with a Iaser printer as output device.

This approach to generating printed chemical structure diagrams by computer has three main advantages: A device-independent ASCII file is sent to the output device, no graphics hardware is needed, and the highly acclaimed text formatting features of TeX are available to design the document containing the structure diagrams.

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