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+.

  • 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 (2.24)

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

Provides Extra

mapping png rdkit

Classifiers

Report project as malware

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distributions

No source distribution files available for this release.See tutorial on generating distribution archives.

Built Distributions

If you're not sure about the file name format, learn more about wheel file names.

chython-2.6-cp312-cp312-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.12Windows x86-64

chython-2.6-cp312-cp312-manylinux_2_39_x86_64.whl (2.7 MB view details)

Uploaded CPython 3.12manylinux: glibc 2.39+ x86-64

chython-2.6-cp312-cp312-macosx_14_0_arm64.whl (856.7 kB view details)

Uploaded CPython 3.12macOS 14.0+ ARM64

chython-2.6-cp311-cp311-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.11Windows x86-64

chython-2.6-cp311-cp311-manylinux_2_39_x86_64.whl (2.7 MB view details)

Uploaded CPython 3.11manylinux: glibc 2.39+ x86-64

chython-2.6-cp311-cp311-macosx_14_0_arm64.whl (863.5 kB view details)

Uploaded CPython 3.11macOS 14.0+ ARM64

chython-2.6-cp310-cp310-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.10Windows x86-64

chython-2.6-cp310-cp310-manylinux_2_39_x86_64.whl (2.6 MB view details)

Uploaded CPython 3.10manylinux: glibc 2.39+ x86-64

chython-2.6-cp310-cp310-macosx_14_0_arm64.whl (860.8 kB view details)

Uploaded CPython 3.10macOS 14.0+ ARM64

File details

Details for the file chython-2.6-cp312-cp312-win_amd64.whl.

File metadata

  • Download URL: chython-2.6-cp312-cp312-win_amd64.whl
  • Upload date:
  • Size: 1.3 MB
  • Tags: CPython 3.12, Windows x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/6.1.0 CPython/3.12.10

File hashes

Hashes for chython-2.6-cp312-cp312-win_amd64.whl
Algorithm Hash digest
SHA256 6374e0c8481e7e9686f5a46945108fdbec92705547aeae0515ff55bd9c7940c1
MD5 b05fd99cc895aaf3a59879d1e1b6102f
BLAKE2b-256 f940db0ac56790c13e485438d7a78221e26746b8e4c567fb694dbd21def14241

See more details on using hashes here.

File details

Details for the file chython-2.6-cp312-cp312-manylinux_2_39_x86_64.whl.

File metadata

File hashes

Hashes for chython-2.6-cp312-cp312-manylinux_2_39_x86_64.whl
Algorithm Hash digest
SHA256 6ac102856a066d685bd75e397d174facd69f5eda368311e2fc54e2757e725264
MD5 dddd0f3ed2a0c7e31c63e813a9e5bb6b
BLAKE2b-256 e455d3a9e74b62ed7caf0bfa12fad3bddf6ed6358f7c161d365131f9e13db282

See more details on using hashes here.

File details

Details for the file chython-2.6-cp312-cp312-macosx_14_0_arm64.whl.

File metadata

File hashes

Hashes for chython-2.6-cp312-cp312-macosx_14_0_arm64.whl
Algorithm Hash digest
SHA256 faff6fabbc3ddb4ea3fe213caacf03555c2e7ebc25da324d98d258f82e033fb7
MD5 192e86e16c09c8da88a6e7d5ba1cf377
BLAKE2b-256 9ac5ba4de9a04367ce1e8d73c1170fbe519a33dd8efd55537962b6167efe2044

See more details on using hashes here.

File details

Details for the file chython-2.6-cp311-cp311-win_amd64.whl.

File metadata

  • Download URL: chython-2.6-cp311-cp311-win_amd64.whl
  • Upload date:
  • Size: 1.3 MB
  • Tags: CPython 3.11, Windows x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/6.1.0 CPython/3.11.9

File hashes

Hashes for chython-2.6-cp311-cp311-win_amd64.whl
Algorithm Hash digest
SHA256 abb9fa8ffb574aa473fa33838d1dd224c0664c2782b58040880731c66ae12979
MD5 6e78c11d1a879ede2a71cebbafe604cd
BLAKE2b-256 18af76a85128f137f14b2b54ad5fb33f3ddf396d022cdec4c032e9eebea6161f

See more details on using hashes here.

File details

Details for the file chython-2.6-cp311-cp311-manylinux_2_39_x86_64.whl.

File metadata

File hashes

Hashes for chython-2.6-cp311-cp311-manylinux_2_39_x86_64.whl
Algorithm Hash digest
SHA256 1fcf313a7402c555d81415c997e02749ac121e309de9b09d45357c50d8e46063
MD5 b916f5223422e8cac15bf3d9ff227c13
BLAKE2b-256 a249523e8c632c0611f8bc7600a232b7b37ef907fa8c86ed47e7a35281c8ade7

See more details on using hashes here.

File details

Details for the file chython-2.6-cp311-cp311-macosx_14_0_arm64.whl.

File metadata

File hashes

Hashes for chython-2.6-cp311-cp311-macosx_14_0_arm64.whl
Algorithm Hash digest
SHA256 2ca564abd88c94f24e38ae495289d4f797904647e3b091b5ba4122e7151dd1d4
MD5 20eb6ac62c74d7c21f9408de35588aeb
BLAKE2b-256 6ca2a58dbdbfc405805bbc9f4ebad43955524922309fb4396053acad6cf07ec9

See more details on using hashes here.

File details

Details for the file chython-2.6-cp310-cp310-win_amd64.whl.

File metadata

  • Download URL: chython-2.6-cp310-cp310-win_amd64.whl
  • Upload date:
  • Size: 1.3 MB
  • Tags: CPython 3.10, Windows x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/6.1.0 CPython/3.10.11

File hashes

Hashes for chython-2.6-cp310-cp310-win_amd64.whl
Algorithm Hash digest
SHA256 5f4c5f7aad4523b6d2b99dc2cb5cec839759ae807c76a9c13b2df72c56f15d18
MD5 9b619bc7fb20abe2cd702bf422cc1f63
BLAKE2b-256 831e6ecf969af974efa80cebc7e9458f77c7135726777965f9613890bf6219dc

See more details on using hashes here.

File details

Details for the file chython-2.6-cp310-cp310-manylinux_2_39_x86_64.whl.

File metadata

File hashes

Hashes for chython-2.6-cp310-cp310-manylinux_2_39_x86_64.whl
Algorithm Hash digest
SHA256 db68004a99d3dd56a445759b08db73a78d3760d68582e70b186d6987ebd0f8d8
MD5 3ec8059a76e6a904bf549e301f76a394
BLAKE2b-256 7b6c6ff0654237e1dcd290ab3375825c6fa9d5c46dae8e019e93ca958257d1a4

See more details on using hashes here.

File details

Details for the file chython-2.6-cp310-cp310-macosx_14_0_arm64.whl.

File metadata

File hashes

Hashes for chython-2.6-cp310-cp310-macosx_14_0_arm64.whl
Algorithm Hash digest
SHA256 a2dba00d461800b14d1e90b60487902c5bb4cad60835dd404cca1113884f9c64
MD5 c8341c38b649df3ad844c701dbbf0113
BLAKE2b-256 6bcc4fd94ed565906232c34b6d0a0f96da9623d3d67aee6e51ac3b7fd4f7c0d0

See more details on using hashes here.

Release history Release notifications | RSS feed

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

This release

2.6 This release

9 files

2.5

9 files

2.4

13 files

2.3

12 files

1.78

12 files

1.75

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

7 files

1.45

7 files

1.44

4 files

1.42

1 file

1.41

1 file

1.38

1 file

1.36

1 file

1.34

1 file

1.33

1 file

1.31

1 file

1.27

1 file

1.23

1 file

1.22

1 file

1.20

1 file

1.19

1 file

1.17

1 file

1.16.1

1 file

1.15

1 file

1.11.1

1 file

1.10

1 file

1.8

1 file

1.6

1 file

1.1

1 file

Anthropic, PBC Visionary sponsor Bloomberg Visionary sponsor Hudson River Trading Visionary sponsor Meta Visionary sponsor NVIDIA Visionary sponsor Microsoft Sustainability sponsor Depot Continuous Integration AWS Cloud computing and Security Sponsor Datadog Monitoring Fastly CDN Google Download Analytics Sentry Error logging StatusPage Status page