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Abstract
The enumeration of structural isomers of organic molecules using programs capable of enumerating all structural isomers for a given molecular formula has been expanding the chemical library. Here, we report the development of the program (PolyENU) that completely enumerates polymer structural isomers. PolyENU program enumerates all isomers of the repeating unit defined by a molecular formula and a functional group constituting the polymer structure. From the repeating unit of nylon 6 (C6H11NO and an amide group), 387 polymer isomers were generated by PolyENU. The enumerated polymer library includes common organic polymers such as nylon 6, polyleucine, poly(2-isopropyl-oxazoline), and poly(N-propylacrylamide), as well as many unexplored polymers. The enumeration of nylon n (n = 3-10) yielded 36,505 polymers within 44 minutes. These results clearly indicate that PolyENU expands polymer chemical space and contributes to diversity in polymer science.
