(still under development; but usable)
SMILES (simplified molecular-input line-entry system) representation is a line notation for molecules with given deterministic molecular structures.
BigSMILES is an extension to SMILES which provides support for molecules that contain stochastic molecular structures. The code here parses the string into and abstract syntax tree.
Pip installable package available
pip install bigsmiles
Python 3.7 and up
import bigsmiles as bs
polymer_string = "CC{[>][<]CC(C)[>][<]}CC(C)=C"
polymer = bs.BigSMILES(polymer_string)For quickstart, tutorials, reference material, BigSMILES, everything... see documentation:
- ladder polymers
- Validation is not comprehensive
- Not all aromatic rings are processed correctly at the moment ... Lots more to come