https://github.com/dylanwal/bigsmiles

BigSMILES
https://github.com/dylanwal/bigsmiles

Last synced: over 1 year ago
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BigSMILES

• Host: GitHub
• URL: https://github.com/dylanwal/bigsmiles
• Owner: dylanwal
• License: bsd-3-clause
• Created: 2022-12-13T05:02:44.000Z (over 3 years ago)
• Default Branch: master
• Last Pushed: 2024-06-16T10:09:40.000Z (about 2 years ago)
• Last Synced: 2025-03-30T20:33:06.352Z (over 1 year ago)
• Language: Python
• Homepage:
• Size: 1.15 MB
• Stars: 9
• Watchers: 2
• Forks: 1
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.txt

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README

          
# BigSMILES Parser

---

---

![PyPI](https://img.shields.io/pypi/v/bigsmiles)

![downloads](https://static.pepy.tech/badge/bigsmiles)

![license](https://img.shields.io/github/license/dylanwal/bigsmiles)

**(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**](https://dylanwal.github.io/BigSMILES/)

---

## Installation

Pip installable package available

`pip install bigsmiles`

[pypi: bigsmiles](https://pypi.org/project/bigsmiles/)

---

## Requirements / Dependencies

Python 3.7 and up

---

## Basic Usage

#### Code:

```python

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**](https://dylanwal.github.io/BigSMILES/)

## Features NOT implemented yet

* ladder polymers

* Validation is not comprehensive

* Not all aromatic rings are processed correctly at the moment 

... Lots more to come

*