从化合物结构出发 ，提出了一套不依赖于分子的实验性质和其它计算性质的分子结构描述符。
Using A Newly Developed Molecular Descriptor Set To Calculate The Heat Of Formation Of Oxygen Contained Organic Compounds;
结果表明所采用的分子结构描述符具有较强的分子结构表达能力，两模型具有良好的估计能力、稳定性和外部预测能力。
The results showed that the structural descriptors were superior in molecular structural representation. The estimated capacity, stability and predictability of the two models were good.
根据脂肪醇的分子结构特征，提出一组拓扑指数作为表征脂肪醇分子结构的分子描述符。
A set of topological indices was used as molecular structure descriptors to describe the molecular structure characteristics of fatty alcohols.
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