【摘要】 Ｑ Ｓ Ｐ Ｒ 是一种新兴的分子物理性质计算方法，其中描述符的选择理论和方法尚不成熟。针对一般复杂的有机分子结构，提出了一种新的描述符，以分子中基本结构块为基础，用分子的量子化学计算参数表征这些基本结构块的连接关系。用这种新的描述符为人工神经网络输入，计算了 ９０ 个含氧有机化合物的生成焓，计算结果令人满意。更多还原

【Abstract】 QSPR is a burgeoning method to calculate physical properties of organic compounds. The crucial factor in this approach is to find suitable molecular descriptors. Unfortunately, this work is not mature both in theory and in practice. Aiming to establish a new set of molecular descriptor to represent the common complex molecular structures, two parts of the descriptor set are employed, the former includes basic structure units, while the latter is what corresponding the connecting relationship of the basic structure units. Using the newly developed molecule descriptors, we calculate 90 oxygen contained organic compounds, with good result.更多还原