Abstract
Having a compact yet robust structurally based identifier or representation system is a key enabling factor for efficient sharing and dissemination of research results within the chemistry community, and such systems lay down the essential foundations for future informatics and data-driven research. While substantial advances have been made for small molecules, the polymer community has struggled in coming up with an efficient representation system. This is because, unlike other disciplines in chemistry, the basic premise that each distinct chemical species corresponds to a well-defined chemical structure does not hold for polymers. Polymers are intrinsically stochastic molecules that are often ensembles with a distribution of chemical structures. This difficulty limits the applicability of all deterministic representations developed for small molecules. In this work, a new representation system that is capable of handling the stochastic nature of polymers is proposed. The new system is based on the popular "simplified molecular-input line-entry system" (SMILES), and it aims to provide representations that can be used as indexing identifiers for entries in polymer databases. As a pilot test, the entries of the standard data set of the glass transition temperature of linear polymers (Bicerano, 2002) were converted into the new BigSMILES language. Furthermore, it is hoped that the proposed system will provide a more effective language for communication within the polymer community and increase cohesion between the researchers within the community.
Original language | English (US) |
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Pages (from-to) | 1523-1531 |
Number of pages | 9 |
Journal | ACS Central Science |
Volume | 5 |
Issue number | 9 |
DOIs | |
State | Published - Sep 25 2019 |
Funding
This work was funded by the Center for the Chemistry of Molecularly Optimized Networks, a National Science Foundation (NSF) Center for Chemical Innovation (CHE-1832256). H.M. was supported by Furukawa Electric Co. Ltd. The authors would like to thank I\u0301sis Biembengut (Braskem) for helpful discussions.
ASJC Scopus subject areas
- General Chemistry
- General Chemical Engineering