An algorithm to input and store wider classes of chemical reactions for mining chemical graphs

Author

Samaddar, Ankita ; Goswami, Trishita ; Ghosh, Shreya ; Pal, Somnath

Author_Institution

Dept. of Comput. Sci. & Technol., Indian Inst. of Eng. Sci. & Technol., Shibpur, India

fYear

2015

fDate

12-13 June 2015

Firstpage

1082

Lastpage

1086

Abstract

SMILES coding is a popular and state of the art representation for input of the chemical reactions in computer. On the other hand, Bond Electron (BE) matrix proposed by Ugi and his co-workers is the state of the art method to represent a chemical compound in computer. However both the SMILES coding and BE matrix representation are for organic compounds. This paper extends SMILES coding to Extended SMILES (ESMILES) coding and BE matrix representation to Extended BE (EBE) matrix representation to include both organic and inorganic compounds. Additionally the ESMILES coding and corresponding EBE matrix representation presented in this paper include anions and cations, co-ordinate compounds and addition compounds in the chemical reactions. Finally, an algorithm to convert chemical reactions in ESMILES notation to EBE matrix representation is presented.

Keywords

bonds (chemical); chemistry computing; data mining; graph theory; inorganic compounds; matrix algebra; organic compounds; EBE matrix representation; ESMILES coding; bond electron matrix; chemical compound; chemical reaction; extended BE matrix representation; extended SMILES coding; inorganic compound; mining chemical graph; Art; Chemical elements; Chemicals; Classification algorithms; Compounds; Random access memory; Chemoinformatics; Line notations; bond-electron matrix; chemical data mining; chemical graph structure;

fLanguage

English

Publisher

ieee

Conference_Titel

Advance Computing Conference (IACC), 2015 IEEE International

Conference_Location

Banglore

Print_ISBN

978-1-4799-8046-8

Type

conf

DOI

10.1109/IADCC.2015.7154871

Filename

7154871