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.