Abstract
M.Sc. (Computer Science)
The purpose of this disssertation is to study methods to represent
structures in three-dimensions. Due to the fact that chemical
molecules are mostly complex three-dimensional structures, we used
chemical molecules as our application domain.
A literature study of current chemical information systems was
undertaken. The whole spectrum of information systems was covered
because almost all of these systems represent chemical molecules
in one way or another.
Various methods of three-dimensional structure representation were
found in our literature study. All of these methods were discussed
in the context of its own application domain.
Structure graph grammars were examined and explained in detail. A
small object-based system with structure graph grammars as the
underlying principle was developed. We speculated on the use of
such "intelligent" graph grammars in structure interpretation and
identification. Further research in this area was also identified.