chython

Library for processing molecules and reactions in python way

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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 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
Protective groups remover
Common reaction templates collection

Full documentation can be found here.

CGRtools

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

2014-2023 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

Project details

These details have not been verified by PyPI

Project links

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View statistics for this project via Libraries.io, or by using our public dataset on Google BigQuery

Release history Release notifications | RSS feed

1.78

Apr 30, 2024

This version

1.75

Feb 14, 2024

1.70

Nov 3, 2023

1.68

Aug 17, 2023

1.64.1

May 12, 2023

1.64

May 10, 2023

1.57

Mar 10, 2023

1.54

Jan 26, 2023

1.48.1

Dec 14, 2022

1.45

Oct 25, 2022

1.44

Oct 13, 2022

1.42

Oct 5, 2022

1.41

Oct 3, 2022

1.38

Aug 30, 2022

1.36

Aug 9, 2022

1.34

Aug 1, 2022

1.33

Jul 16, 2022

1.31

Jun 17, 2022

1.27

May 30, 2022

1.23

Apr 21, 2022

1.22

Apr 15, 2022

1.20

Mar 18, 2022

1.19

Mar 16, 2022

1.17

Feb 16, 2022

1.16.1

Jan 26, 2022

1.15

Jan 20, 2022

1.11.1

Dec 22, 2021

1.10

Dec 7, 2021

1.8

Nov 12, 2021

1.6

Oct 29, 2021

1.1

Sep 10, 2021

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chython-1.75-cp311-cp311-win_amd64.whl (1.3 MB view hashes)

Uploaded Feb 14, 2024 CPython 3.11 Windows x86-64

chython-1.75-cp311-cp311-manylinux_2_31_x86_64.whl (3.1 MB view hashes)

Uploaded Feb 14, 2024 CPython 3.11 manylinux: glibc 2.31+ x86-64

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chython-1.75-cp310-cp310-win_amd64.whl (1.3 MB view hashes)

Uploaded Feb 14, 2024 CPython 3.10 Windows x86-64

chython-1.75-cp310-cp310-manylinux_2_31_x86_64.whl (2.9 MB view hashes)

Uploaded Feb 14, 2024 CPython 3.10 manylinux: glibc 2.31+ x86-64

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Uploaded Feb 14, 2024 CPython 3.9 macOS 12.0+ x86-64

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