The BigSMILES/PolyDAT project is an open-source effort that aims to lay down necessary infrastructure for polymer informatics. The goal of this project is to provide a series of standards and software that facilitate the communication between chemists, material scientists, cheminformatics researchers and computer scientists, and ultimately leading to more rapid development data-driven polymer research.

Currently, the project is comprised of three major components:

1. BigSMILES line notation
   an extension to the popular SMILES line notation that provides support over general polymeric and macromolecular systems
2. PolyDAT data schema
   a data schema for reporting polymer characterization (paper, documentation and tutorials coming soon!)
3. Open-source software
   associated with the line notation and data format. current tools include:
   • BigSMILES Builder: a graphical tool for constructing BigSMILES strings
     • video tutorial
   • PolyDAT Data Form: a form for generating BigSMILES data files
     • video tutorial

We recognize that the involvement of the community is critical to the utility and success of the project. Any comment, suggestion or contribution is welcomed and appreciated.

To suggest new features, report bugs or provide comments, please leave a comment at our Github Page.

If you would like to contribute, please contact Dr. Bradley Olsen.

The BigSMILES project is managed by the Olsen Lab at Massachusetts Institute of Technology

The project is initiated by the Center for the Chemistry of Molecularly Optimized Networks (MONET), an NSF Center for Chemical Innovation. Contributors include :

• Olsen Lab (MIT Chemical Engineering)
• Jensen Lab (MIT Chemical Engineering)
• Coley Lab (MIT Chemical Engineering)
• Kalow Lab (Northwestern Chemistry)
• Johnson Lab (MIT Chemistry)
• Craig Lab (Duke Chemistry)

If you find BigSMILES useful, please cite the BigSMILES article at ACS Cent. Sci. 2019, 5, 9, 1523-1531.