Date of Award

Spring 1998

Document Type

Thesis

Degree Name

Master of Science in Computer Science - (M.S.)

Department

Computer and Information Science

First Advisor

Jason T. L. Wang

Second Advisor

James M. Calvin

Third Advisor

Franz J. Kurfess

Abstract

This paper proposes the application of a geometric hash technique to the searching of 3D chemical structures. Chemical structures are represented in global XYZ coordinate format. An algorithm is applied to the substructures within the existing chemical structures to hash them into hash tables on disk. A query substructure is then hashed to find matches (hits) of the existing hash tables. The entries in the matching hash tables are compared to the query substructure to find the existing substructures that are an "approximate" match.

The result is a technique which allows existing substructures to be compared to a (new) query substructure and matches found in the case of rotation, atom insertion/deletion, and small differences in precision of the XYZ coordinates.

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