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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。
QS P R is a new calculation method of molecular physical properties, in which descriptor selection theory and method are not yet mature. Aiming at the general complex organic molecular structure, a new descriptor is proposed. Based on the basic structural blocks in the molecule, the connection relationships between these basic structural blocks are characterized by molecular quantum chemical calculation parameters. Using this new descriptor for artificial neural network input, the formation enthalpies of 90 oxygen-containing organic compounds were calculated and the results were satisfactory.