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

Contributors

CGRtools contributors are included too.

Project links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Newer release available (3.0.2)

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for nougmanoff from gravatar.com nougmanoff

Credits

Author: Ramil Nugmanov

License

GNU Lesser General Public License v3 or later (LGPLv3+), Other/Proprietary License (LGPLv3)

Requires

Python >=3.8, <4.0

Classifiers

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

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

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

Uploaded CPython 3.10Windows x86-64

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

Uploaded CPython 3.10manylinux: glibc 2.31+ x86-64

chython-1.75-cp310-cp310-macosx_12_0_x86_64.whl (1.4 MB view details)

Uploaded CPython 3.10macOS 12.0+ x86-64

chython-1.75-cp39-cp39-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.9Windows x86-64

chython-1.75-cp39-cp39-manylinux_2_31_x86_64.whl (2.9 MB view details)

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chython-1.75-cp39-cp39-macosx_12_0_x86_64.whl (1.4 MB view details)

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chython-1.75-cp38-cp38-win_amd64.whl (1.3 MB view details)

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chython-1.75-cp38-cp38-macosx_12_0_x86_64.whl (1.4 MB view details)

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Release history Release notifications | RSS feed

3.0.2

21 files

2.24

20 files

2.22

20 files

2.21

20 files

2.20

20 files

2.19

15 files

2.18

9 files

2.17

9 files

2.16

9 files

Pre-release

2.15.2a1

9 files

2.15.1

9 files

2.13

9 files

2.12

9 files

2.11.1

9 files

2.11

9 files

2.10

9 files

2.9.1

9 files

2.8.1

9 files

2.7.2

14 files

2.6

9 files

2.5

9 files

2.4

13 files

2.3

12 files

1.78

12 files

This release

1.75 This release

12 files

1.70

16 files

1.68

7 files

1.64.1

1 file

1.64

6 files

1.57

7 files

1.54

7 files

1.48.1

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1.45

7 files

1.44

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1.42

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1.41

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