BigSMILES

Warning

The BigSMILES package and documentation is still being built. So things may change or be incomplete.

Please report bugs if you find them!

This site contains the project documentation for the 'BigSMILES' project.

BigSMILES is a structurally based line notation based on the highly successful SMILES (simplified molecular-input line-entry system) representation.
It provides extensions over regular SMILES, which can only represent molecules with given deterministic molecular structures, and support the representation of molecules that are characterized by a distribution of distinct molecular structures instead of a single well-defined structure. This feature is designed specifically to reflect the stochastic nature of polymer molecules. Since polymers are macromolecules that usually have large molecular weights, the line notation is termed BigSMILES.