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
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"description": "Chython [\u02c8k\u028c\u026a\u03b8(\u0259)n]\n===================\n\nLibrary for processing molecules and reactions in python way.\n\nFeatures:\n - Read/write/convert formats: MDL .RDF (.RXN) and .SDF (.MOL), .MRV, SMILES, INCHI (inchi-trust library), .XYZ, .PDB\n - Standardize molecules and reactions and valid structures checker\n - Supported python-magic\n - Tetrahedron, Allene and CIS-TRANS stereo supported\n - Perform subgraph search\n - Build/edit molecules and reactions with Python API\n - Produce template based reactions and molecules\n - Atom-to-atom mapping, checking and rule-based fixing\n - Perform MCS search\n - 2d coordinates generation (based on `SmilesDrawer <https://github.com/reymond-group/smilesDrawer>`_)\n - 2d/3d depiction with Jupyter support\n - SMARTS parser with restrictions\n - Protective groups remover\n - Common reaction templates collection\n\nFull documentation can be found `here <https://chython.readthedocs.io>`_.\n\nCGRtools\n========\n\nChython is fork of `CGRtools <https://github.com/stsouko/CGRtools>`_.\n\nInstall\n=======\n\nOnly python 3.8+.\n\nNote: for using `clean2d` install NodeJS into system.\n\n* **stable version available through PyPI**::\n\n pip install chython\n\n* Install chython library DEV version for features that are not well tested::\n\n pip install -U git+https://github.com/chython/chython.git@master#egg=chython\n\nCopyright\n=========\n\n* 2014-2023 Ramil Nugmanov nougmanoff@protonmail.com main developer\n\nContributors\n============\n\nCGRtools contributors are included too.\n\n* Adelia Fatykhova adelik21979@gmail.com\n* Aleksandr Sizov murkyrussian@gmail.com\n* Dinar Batyrshin batyrshin-dinar@mail.ru\n* Dmitrij Zanadvornykh zandmitrij@gmail.com\n* Ravil Mukhametgaleev sonic-mc@mail.ru\n* Tagir Akhmetshin tagirshin@gmail.com\n* Timur Gimadiev timur.gimadiev@gmail.com\n* Zarina Ibragimova\n\n",
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