2.4 Chemical space under exploration
In order to explore the chemical structure space and broaden the existing library of polyester at this stage, a larger polyester library is built by retrosynthesis. Figure 3a-3c illustrates the process of building the virtual polyester library. By assuming that the polyesters are formed by the polycondensation of a diol and a diacid, the collected polyesters are split into secondary building blocks, namely, diols and diacids. Subsequently by de-duplicating the same structure, we obtain a total of 267 diacids and 358 diols, which are listed in Sheet S2 in the Supporting Information (data.xlsx). Ultimately, 95586 hypothetical polyesters are generated and their T gs are predicted by the as-developed QSPR model (Figure 3d ), which are described as dataset B and given in Sheet S3 in the Supporting Information(data.xlsx). Figure 3e lists the structures of some hypothetical polyesters.