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)
- 2d/3d depiction with Jupyter support
- SMARTS parser with restrictions
Full documentation can be found here.
Chython is fork of CGRtools.
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
- 2014-2022 Ramil Nugmanov nougmanoff@protonmail.com main developer
- 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