Use of CTI Index for Perception of Duplicated Chemical Structures in Large Chemical Databases

被引：0

作者：

Petrov, Emil ^{[1
]}

Stoyanov, Borislav ^{[1
]}

Kochev, Nikolay ^{[2
]}

Bangov, Ivan ^{[3
]}

机构：

[1] Konstantin Preslavski Univ Shumen, Fac Math & Informat, Dept Comp Informat, Shumen, Bulgaria

[2] Paisij Hilendarski Univ Plovdiv, Fac Chem, Dept Analyt Chem & Comp Chem, BG-4000 Plovdiv, Bulgaria

[3] Konstantin Preslavski Univ Shumen, Fac Nat Sci, Shumen, Bulgaria

来源：

MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY | 2014年 / 71卷 / 03期

关键词：

STRUCTURE GENERATION; GROSS FORMULA; CMI;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The employment of Charge-related Topological Index (CTI) devised by one of the authors (IB) for perception of duplicated structures in large structure collections has been studied. It is shown on a structural database of 249 000 chemical structures that the CTI values with precision more than 7 digits after the decimal point can produce safe discrimination between equivalent (isomorphic) and non-equivalent structures. Also the tests show that the CTI index does not give degenerate values for all alkane isomers of 17 carbon atoms.

引用

页码：645 / 656

页数：12

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