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以二进制编码描述苯环型化合物分子在二维空间的形状,所得到的编码能够区分二维平面上一对苯环型化合物对映体。由于对映体的二进制编码不同,基于化合物和其镜像的编码计算得到了海明距离,并以其表征1对对映体的定量手性程度。以28对周长为22的手性苯环型化合物对映体为实例,计算苯环型化合物的定量手性程度,其结果仅仅有2个数值,分别为海明距离4和6。具有不同形状的该类化合物很多,为了提高分辨率,分别计算了窗口宽度从1～16时的海明距离,并分别以其来代表定量手性程度。结果显示全部16个窗口的海明距离的加和具有最大的区分能力,共得到17种海明距离。如果将每一窗口的细节引入到计算中,并采用类似的方法计算,则实例中所有的28个苯环型化合物实现了完全的区分,所得到的定量手性程度的区分能力是令人满意的。本研究证明如果用适当的编码来描述二维空间中分子的边界,能够解决分子形状的定量表征。尽管本文的二进制编码衍生于平面系统的苯环型化合物,并以其描述分子的边界来进行手性程度的测量,但是,原则上同样的方法可以应用到所有二维平面上的形状描述。
The binary code is used to describe the shape of benzene ring compound molecules in two-dimensional space. The obtained code can distinguish the pair of benzene ring compound enantiomers in the two-dimensional plane. Due to the binary encoding of the enantiomers, the Hamming distance was calculated based on the compound and its image coding and was used to characterize the quantitative chirality of one pair of enantiomers. The quantitative chirality of benzene ring compounds was calculated on 28 enantiomers of the chiral benzene ring compound with a perimeter of 22, and the result was only two numerical values, namely Hamming distance 4 and 6, respectively. There are many kinds of these compounds with different shapes. In order to improve the resolution, the Hamming distances of window widths from 1 to 16 are calculated respectively, and the quantitative chirality degree is represented respectively by them. The results show that the sum of the Hamming distances of all 16 windows has the maximum discrimination ability, and a total of 17 Hamming distances are obtained. If the details of each window were introduced into the calculations and calculated in a similar way, all 28 benzene ring compounds in the example were completely distinguished and the resulting ability to discriminate between quantitative chirality levels was satisfactory of. This study shows that if proper coding is used to describe the boundaries of molecules in two-dimensional space, the quantitative characterization of molecular shapes can be solved. Although the binary code herein derives from benzene ring compounds of planar systems and describes the degree of chirality in terms of the boundaries of the molecules, in principle the same approach can be applied to the shape description on all two-dimensional planes.