bigsmiles 0.0.10

BigSMILES Parser

BigSMILES Parser

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(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.

Documention

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Installation

Pip installable package available

pip install bigsmiles

pypi: bigsmiles

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Requirements / Dependencies

Python 3.7 and up

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Basic Usage

Code:

import bigsmiles as bs

polymer_string = "CC{[>][<]CC(C)[>][<]}CC(C)=C"
polymer = bs.BigSMILES(polymer_string)

Documentation

For quickstart, tutorials, reference material, BigSMILES, everything... see documentation:

Documention

Features NOT implemented yet

• ladder polymers
• Validation is not comprehensive
• Not all aromatic rings are processed correctly at the moment ... Lots more to come