BigSMILES Parser

PyPI downloads license

(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

Installation

Pip installable package available

pip install bigsmiles

pypi: bigsmiles

Requirements / Dependencies

Python 3.7 and up

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

Metadata

Release files for bigsmiles 0.0.10

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for bigsmiles 0.0.10
File	Size	Uploaded
bigsmiles-0.0.10.tar.gz	42.0 kB	Mar 12, 2023	Details

Built distribution (wheel)

Table of built distributions (wheels) for bigsmiles 0.0.10
File	Interpreter	ABI	Platform	Reset
bigsmiles-0.0.10-py3-none-any.whl 48.6 kB Mar 12, 2023	Python 3	none	any	Details

Total release size: 90.7 kB

Release files / bigsmiles-0.0.10.tar.gz

Download URL	bigsmiles-0.0.10.tar.gz
Size	42.0 kB
Tags	Source
SHA-256 checksum How to use checksums	`7a8ffa4add6b6b2d2d68d4b545f49aa19b7d926dbe36633f307e308b0dde52c6`
BLAKE2b-256 checksum How to use checksums	`72df8bbaa0e7a912b0d4e7b7ac7e8eda210929a7ad3dc4d8e80fc61063eb682b`
Upload date	Mar 12, 2023
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/4.0.2 CPython/3.10.8`

Release files / bigsmiles-0.0.10-py3-none-any.whl

Download URL	bigsmiles-0.0.10-py3-none-any.whl
Size	48.6 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`609ae1fa45c43a1ab0065b0c01778309e491281bf7b93c4f21019fb326c4e9ec`
BLAKE2b-256 checksum How to use checksums	`1d75165cf967f7a4c62c9a70cedbc47fa27dbd309247ec4eb4776276edd7c973`
Upload date	Mar 12, 2023
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/4.0.2 CPython/3.10.8`