chython 1.36

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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)

• 2d/3d depiction with Jupyter support

• SMARTS parser with restrictions

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

Copyright

• 2014-2022 Ramil Nugmanov [e-mail] main developer

Contributors

• Adelia Fatykhova [e-mail]

• Aleksandr Sizov [e-mail]

• Dinar Batyrshin [e-mail]

• Dmitrij Zanadvornykh [e-mail]

• Ravil Mukhametgaleev [e-mail]

• Tagir Akhmetshin [e-mail]

• Timur Gimadiev [e-mail]

• Zarina Ibragimova