Community Resource for Innovation in Polymer Technology (CRIPT): A Scalable Polymer Material Data Structure

Polymeric materials are integral components of nearly every aspect of modern life. However, developing cheminformatic solutions for polymers has been difficult since they are large stochastic molecules with hierarchical structures spanning multiple length scales. Here we present the design for a gen...

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Bibliographic Details
Published in:ACS central science 2023-03, Vol.9 (3), p.330-338
Main Authors: Walsh, Dylan J., Zou, Weizhong, Schneider, Ludwig, Mello, Reid, Deagen, Michael E., Mysona, Joshua, Lin, Tzyy-Shyang, de Pablo, Juan J., Jensen, Klavs F., Audus, Debra J., Olsen, Bradley D.
Format: Article
Language:English
Subjects:
Chemical bonds
Data models
Data structures
Datasets
Design
Flexibility
In Focus
Innovations
Metadata
Molecular structure
Polymers
Stochasticity
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Summary:Polymeric materials are integral components of nearly every aspect of modern life. However, developing cheminformatic solutions for polymers has been difficult since they are large stochastic molecules with hierarchical structures spanning multiple length scales. Here we present the design for a general material data model that underpins the Community Resource for Innovation in Polymer Technology (CRIPT) data ecosystem.
ISSN:2374-7943
2374-7951
DOI:10.1021/acscentsci.3c00011