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Machine Translation between BigSMILES Line Notation and Chemical Structure Diagrams by Michael E. Deagen; Bérenger Dalle-Cort; Nathan J. Rebello; Tzyy-Shyang Lin; Dylan J. Walsh; Bradley D. Olsen is a Materials Science article available to read on EtoBox.

What is Machine Translation between BigSMILES Line Notation and Chemical Structure Diagrams about?

The representation of chemical structure forms a core component of polymer science, yet the chemical structure diagrams used to convey such information lack the machine processability vital for automating analysis, managing abundant data, and harnessing the potential of informatics. On the other hand, the usage of BigSMILES languagea machine-readable representation of polymer chemical structurerequires specialized knowledge of its grammar and syntax. Here, the algorithmic translation between chemical structure diagrams and BigSMILES line notation is demonstrated, providing seamless interconversion to and from the lingua f ranca of polymer chemists across a broad array of polymer architectures (e.g., copolymers, graft and segmented polymers, star polymers, macrocycles, networks, ladder polymers). Serialization from structure diagram into BigSMILES line notation is accomplished by parsing the contents of a connection table and iteratively assembling string representations of the molecular graph and its substructures. Deserialization from BigSMILES line notation into a structure diagram involves parsing the line notation string into a stochastic graph representation, from which a va

Who reads Machine Translation between BigSMILES Line Notation and Chemical Structure Diagrams?

Author

Michael E. Deagen; Bérenger Dalle-Cort; Nathan J. Rebello; Tzyy-Shyang Lin; Dylan J. Walsh; Bradley D. Olsen

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Materials Science (Physical Sciences)