MOLECULAR DESIGN OF PARAFFINS (I) Determination of Groups in Molecular Structures
Ni Li · Jisuanji yu yingyong huaxue · 1998
Molecular connectivity index 1X is used as structure description for molecular design of paraffins. Firstly, ANN is used to predict the corresponding 2X starting from 1X and the parameters of equation of state. Path indices 1P and 2P are determined and transformed into vertex indices 1D (i=1,2,3,4) based on 1X and 2X . Since 1D directly relates to the groups in molecular structures, type and number of the structural groups can be obtained by 1D .