{:)} The BigSMILES/PolyDAT Project

What is BigSMILES/PolyDAT project?

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:

How to get involved?

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.

Who’s behind the project?

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 :

Citing BigSMILES

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