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Project description
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
Produce template based reactions and molecules
Atom-to-atom mapping checker and rule-based fixer
Perform MCS search
2d coordinates generation (based on SmilesDrawer)
2d/3d depiction
Full documentation can be found here.
Chython is fork of 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
2014-2022 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
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