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系统研究了图论方法在定量构效(性)关系(QSAR/QSPR)中的应用,研究了一种路径长度新的指数P_1,并发现它与烷烃~(13)CNMR化学位移和有良好线性相关性。
The application of graph theory in quantitative QSAR (QSAR / QSPR) system is systematically studied. A new index P 1 of path length is studied and it is found that it has good chemical linearity with the alkane ~ (13) CNMR and good linearity Correlation.