Document Type
Thesis
Date of Award
Spring 5-31-1998
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.
Recommended Citation
Cerequas, Jennifer Lynn, "Implementation of a geometric hashing technique and it's application to 3D molecular structure search" (1998). Theses. 918.
https://digitalcommons.njit.edu/theses/918
