Metadata-Version: 2.1
Name: chython
Version: 1.75
Summary: Library for processing molecules and reactions in python way
Home-page: https://github.com/chython/chython
License: LGPLv3
Author: Ramil Nugmanov
Author-email: nougmanoff@protonmail.com
Requires-Python: >=3.8,<4.0
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: License :: Other/Proprietary License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Software Development
Classifier: Topic :: Software Development :: Libraries
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Provides-Extra: mapping
Provides-Extra: rdkit
Requires-Dist: cachedmethods (>=0.1.4,<0.2.0)
Requires-Dist: chytorch-rxnmap (>=1.4,<2.0) ; extra == "mapping"
Requires-Dist: lazy-object-proxy (>=1.6,<2.0)
Requires-Dist: lxml (>=4.1,<5.0)
Requires-Dist: numpy (>=1.23.3,<2.0.0)
Requires-Dist: py-mini-racer (>=0.6.0,<0.7.0)
Requires-Dist: rdkit (>=2023.9.1,<2024.0.0) ; extra == "rdkit"
Project-URL: Documentation, https://chython.readthedocs.io
Description-Content-Type: text/x-rst

Chython [ˈkʌɪθ(ə)n]
===================

Library for processing molecules and reactions in python way.

Features:
   - Read/write/convert formats: MDL .RDF (.RXN) and .SDF (.MOL), .MRV, SMILES, INCHI (inchi-trust library), .XYZ, .PDB
   - Standardize molecules and reactions and valid structures checker
   - Supported python-magic
   - Tetrahedron, Allene and CIS-TRANS stereo supported
   - Perform subgraph search
   - Build/edit molecules and reactions with Python API
   - Produce template based reactions and molecules
   - Atom-to-atom mapping, checking and rule-based fixing
   - Perform MCS search
   - 2d coordinates generation (based on `SmilesDrawer <https://github.com/reymond-group/smilesDrawer>`_)
   - 2d/3d depiction with Jupyter support
   - SMARTS parser with restrictions
   - Protective groups remover
   - Common reaction templates collection

Full documentation can be found `here <https://chython.readthedocs.io>`_.

CGRtools
========

Chython is fork of `CGRtools <https://github.com/stsouko/CGRtools>`_.

Install
=======

Only python 3.8+.

Note: for using `clean2d` install NodeJS into system.

* **stable version available through PyPI**::

    pip install chython

* Install chython library DEV version for features that are not well tested::

    pip install -U git+https://github.com/chython/chython.git@master#egg=chython

Copyright
=========

* 2014-2023 Ramil Nugmanov nougmanoff@protonmail.com main developer

Contributors
============

CGRtools contributors are included too.

* Adelia Fatykhova adelik21979@gmail.com
* Aleksandr Sizov murkyrussian@gmail.com
* Dinar Batyrshin batyrshin-dinar@mail.ru
* Dmitrij Zanadvornykh zandmitrij@gmail.com
* Ravil Mukhametgaleev sonic-mc@mail.ru
* Tagir Akhmetshin tagirshin@gmail.com
* Timur Gimadiev timur.gimadiev@gmail.com
* Zarina Ibragimova

