BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules.

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 o

SUBMITTER: Lin TS 

PROVIDER: S-EPMC6764162 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature