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Citation: Zhou Jia-Ju, Xie Gui-Rong, Xie Qian, Sun Hong-Mei, Feng Jun, Xu Zhi-Hong. Electronegativity Topologic Index—A New Method for Numerization of Structural Information[J]. Acta Physico-Chimica Sinica, ;1995, 11(09): 777-780. doi: 10.3866/PKU.WHXB19950903 shu

Electronegativity Topologic Index—A New Method for Numerization of Structural Information

1.
Laboratory of Computer Chemistry,Institute of Chemical Metallurgy,Chinese Academy of Sciences,Beijing 100080

Received Date: 17 May 1995
Available Online: 15 September 1995

Electronegativity topologic index (ETI) method has been proposed for the numerization of structural 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.
- Numerization of structural information,
- ETI,
- ANN,
- QSAR
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