Metadata-Version: 2.1
Name: chython
Version: 1.10
Summary: UNKNOWN
Home-page: https://github.com/chython/chython
Author: Dr. Ramil Nugmanov
Author-email: nougmanoff@protonmail.com
License: LGPLv3
Platform: UNKNOWN
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
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
Requires-Python: >=3.8
Provides-Extra: pytest
License-File: LICENSE

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 supporting
   - Perform subgraph search
   - Build/edit molecules and reactions
   - Produce template based reactions and molecules
   - Atom-to-atom mapping checker and rule-based fixer
   - Perform MCS search
   - 2d coordinates generation (based on `SmilesDrawer <https://github.com/reymond-group/smilesDrawer>`_)
   - 2d/3d depiction
   - Produce CGRs (Condensed Graph of Reaction)

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

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

TESTS
=====

Run unit tests::

    git clone https://github.com/chython/chython.git && cd chython  # skip if already got sources
    pip install -e .
    pytest --pyargs chython

COPYRIGHT
=========

* 2014-2021 Ramil Nugmanov nougmanoff@protonmail.com main developer

CONTRIBUTORS
============

* 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


