A Three-Pass Algorithm for Generation of BE-Matrices from IUPAC Names

Sourav Mandal and Somnath Pal
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Sourav Mandal: Department of Computer Science and Technology, Bengal Engineering and Science University West Bengal, India
Somnath Pal: Department of Computer Science and Technology, Bengal Engineering and Science University, Howrah, West Bengal, India

International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2013, vol. 3, issue 2, 45-63

Abstract: One of the basic needs of chemoinformatics is to represents chemical compounds graphically in computer. Among several matrix representations of chemical graphs, BE-Matrix is one of the popular choices to represent molecules. There are several line notations available to input a chemical graph. Although several algorithms exist to convert from different line notations to suitable computer representations but using IUPAC Name, a line notation, to give input to the computer is not a popular method, because of the lack of suitable algorithm from IUPAC names to BE-Matrix or its variants. However, each and every chemist is familiar with IUPAC names, and therefore it calls for development of a suitable algorithm for such purpose. In this paper a three-pass algorithm for generating BE-Matrix from IUPAC name have been proposed and illustrated with suitable examples. The third pass of the algorithm can independently be used to convert from symbolic chemical names of any compound to BE-Matrix, thus making task of a chemist much simpler.

Date: 2013
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