In this paper,based on distance matrix and adjacent matrix,a new topological index has been developed to be used in research on physical and chemical properties of alkanes.It is concluded that the index bears good str...In this paper,based on distance matrix and adjacent matrix,a new topological index has been developed to be used in research on physical and chemical properties of alkanes.It is concluded that the index bears good structural selectivity and relativity.展开更多
Electronegativity topologic index (ETI) method has been proposed for the numerization of structuxal information. The use of group electronegativity (ETIO) in ETI is more reasonable than that of the intrinsic state ter...Electronegativity topologic index (ETI) method has been proposed for the numerization of structuxal information. The use of group electronegativity (ETIO) in ETI is more reasonable than that of the intrinsic state term used in the E-state model. The ETI method can be used for direct description of molecular structure information in atom level. Application example showed that the ETI method in combination with artificial neural network and regression to build QSAR model was suitable for some systems.展开更多
文摘In this paper,based on distance matrix and adjacent matrix,a new topological index has been developed to be used in research on physical and chemical properties of alkanes.It is concluded that the index bears good structural selectivity and relativity.
文摘Electronegativity topologic index (ETI) method has been proposed for the numerization of structuxal information. The use of group electronegativity (ETIO) in ETI is more reasonable than that of the intrinsic state term used in the E-state model. The ETI method can be used for direct description of molecular structure information in atom level. Application example showed that the ETI method in combination with artificial neural network and regression to build QSAR model was suitable for some systems.
