Library for processing molecules and reactions in python way

Navigation

Verified details

These details have been verified by PyPI
Maintainers
Avatar for nougmanoff from gravatar.com nougmanoff

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU Lesser General Public License v3 or later (LGPLv3+), Other/Proprietary License (LGPLv3)
  • Author: Ramil Nugmanov
  • Requires: Python >=3.8
  • Provides-Extra: mapping , png , racer-default , racer-deprecated , rdkit
Classifiers
Report project as malware

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+.

pip install chython[racer-default]

Contributors

CGRtools contributors are included too.

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for nougmanoff from gravatar.com nougmanoff

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU Lesser General Public License v3 or later (LGPLv3+), Other/Proprietary License (LGPLv3)
  • Author: Ramil Nugmanov
  • Requires: Python >=3.8
  • Provides-Extra: mapping , png , racer-default , racer-deprecated , rdkit
Classifiers

Release history Release notifications | RSS feed

This version

2.10

2.9.1

2.8.1

2.7.2

2.6

2.5

2.4

2.3

1.78

1.75

1.70

1.68

1.64.1

1.64

1.57

1.54

1.48.1

1.45

1.44

1.42

1.41

1.38

1.36

1.34

1.33

1.31

1.27

1.23

1.22

1.20

1.19

1.17

1.16.1

1.15

1.11.1

1.10

1.8

1.6

1.1

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-2.10-cp312-cp312-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.12Windows x86-64

chython-2.10-cp312-cp312-manylinux_2_35_x86_64.whl (2.8 MB view details)

Uploaded CPython 3.12manylinux: glibc 2.35+ x86-64

chython-2.10-cp312-cp312-macosx_15_0_arm64.whl (949.9 kB view details)

Uploaded CPython 3.12macOS 15.0+ ARM64

chython-2.10-cp311-cp311-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.11Windows x86-64

chython-2.10-cp311-cp311-manylinux_2_35_x86_64.whl (2.8 MB view details)

Uploaded CPython 3.11manylinux: glibc 2.35+ x86-64

chython-2.10-cp311-cp311-macosx_15_0_arm64.whl (950.3 kB view details)

Uploaded CPython 3.11macOS 15.0+ ARM64

chython-2.10-cp310-cp310-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.10Windows x86-64

chython-2.10-cp310-cp310-manylinux_2_35_x86_64.whl (2.7 MB view details)

Uploaded CPython 3.10manylinux: glibc 2.35+ x86-64

chython-2.10-cp310-cp310-macosx_15_0_arm64.whl (947.2 kB view details)

Uploaded CPython 3.10macOS 15.0+ ARM64

File details

Details for the file chython-2.10-cp312-cp312-win_amd64.whl.

File metadata

  • Download URL: chython-2.10-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/6.2.0 CPython/3.12.10

File hashes

Hashes for chython-2.10-cp312-cp312-win_amd64.whl
Algorithm Hash digest
SHA256 0095c2f4f39c3cece25aad732eb97342d16775dc1a3d4278c7a8bd16c32a93fa
MD5 fc3db59828e0894b003bdc1a42aba2a4
BLAKE2b-256 56aed93d3da4098ca1a50f3a80e1533a321c99a4faeda498b71158795072f5a2

See more details on using hashes here.

File details

Details for the file chython-2.10-cp312-cp312-manylinux_2_35_x86_64.whl.

File metadata

File hashes

Hashes for chython-2.10-cp312-cp312-manylinux_2_35_x86_64.whl
Algorithm Hash digest
SHA256 9bca34088455a1568bf96e6250429cb830ee88d2e8ee934d74a902ca55370734
MD5 6184abf30456278bc0d877f1c0b961f9
BLAKE2b-256 5439827073dc8a8b73dc5708f8bb3e83085385fe497009f7b6e8b3b6b7fbb6ad

See more details on using hashes here.

File details

Details for the file chython-2.10-cp312-cp312-macosx_15_0_arm64.whl.

File metadata

File hashes

Hashes for chython-2.10-cp312-cp312-macosx_15_0_arm64.whl
Algorithm Hash digest
SHA256 7be007d32035cb3c263e3187f523c4173c3aef76ae6364670ca847e6ee8e1d20
MD5 9c14de6a9137b4443934119a829f4281
BLAKE2b-256 4a2c1620cf3a90bb0e9cb8ff8311923969d87264cb90f34bb6510b99290e63e1

See more details on using hashes here.

File details

Details for the file chython-2.10-cp311-cp311-win_amd64.whl.

File metadata

  • Download URL: chython-2.10-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/6.2.0 CPython/3.11.9

File hashes

Hashes for chython-2.10-cp311-cp311-win_amd64.whl
Algorithm Hash digest
SHA256 8d704dd950bafb21f24ca367fe358c18680937847959da47fdea50ed63102c16
MD5 192d55c876a12afe069923a1e585e1e4
BLAKE2b-256 8460245aae462b0709b74e45090f920abe1ad175079a8f6eac0ff51eadb261af

See more details on using hashes here.

File details

Details for the file chython-2.10-cp311-cp311-manylinux_2_35_x86_64.whl.

File metadata

File hashes

Hashes for chython-2.10-cp311-cp311-manylinux_2_35_x86_64.whl
Algorithm Hash digest
SHA256 b98882bbde3184a5330de59562edfb414afd6f29f3cfca5740bdf7f9abd9ca50
MD5 3428b9ffc5abab57a478c5114be770ef
BLAKE2b-256 8123470d9a73a78d7f47b90f7ef60a54d4789420b48a5e6e9451c02404a34f9c

See more details on using hashes here.

File details

Details for the file chython-2.10-cp311-cp311-macosx_15_0_arm64.whl.

File metadata

File hashes

Hashes for chython-2.10-cp311-cp311-macosx_15_0_arm64.whl
Algorithm Hash digest
SHA256 79e80bcfed54ef61a7a9d40e5b090451b4ac124193ca670b3a7025180743fdbd
MD5 086dea3deda8f0e6b6245637ca1a3708
BLAKE2b-256 d9ea246c0c8b0c46071abbe1026b63652bf0d1ce95003ea5b751450c40a67d7a

See more details on using hashes here.

File details

Details for the file chython-2.10-cp310-cp310-win_amd64.whl.

File metadata

  • Download URL: chython-2.10-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/6.2.0 CPython/3.10.11

File hashes

Hashes for chython-2.10-cp310-cp310-win_amd64.whl
Algorithm Hash digest
SHA256 e9ee42cfa6c874ddc3f51ce8f7f9d51e459c5052fb4afc6148821cf0bfd01699
MD5 408cf85b3cfbea13481d3afaff64578e
BLAKE2b-256 929e5731a01ea33c894522418da2e176621d89acc7d5885502159d35248e2922

See more details on using hashes here.

File details

Details for the file chython-2.10-cp310-cp310-manylinux_2_35_x86_64.whl.

File metadata

File hashes

Hashes for chython-2.10-cp310-cp310-manylinux_2_35_x86_64.whl
Algorithm Hash digest
SHA256 892d427a64fa772dcfa26c8828ff9aa45d795b5cf31a1491196847f1fae266fa
MD5 25b15ef87e8c8f1282540d8bd5dd8cd5
BLAKE2b-256 ae769941c89683496975590faef3aa83c0cd03ad1b9731e9870da38bff3bccf8

See more details on using hashes here.

File details

Details for the file chython-2.10-cp310-cp310-macosx_15_0_arm64.whl.

File metadata

File hashes

Hashes for chython-2.10-cp310-cp310-macosx_15_0_arm64.whl
Algorithm Hash digest
SHA256 c0ffcdd55469cbaa92770828543a29d80a48e0c6880f91a6864e704de2150c96
MD5 1565dad896a02a2ea6ea6a6633767490
BLAKE2b-256 8e547fe7a3e8a2669414c1b2c4172aa5b99655aadd8f08bdd3b29e29113f1576

See more details on using hashes here.

Supported by

AWS Cloud computing and Security Sponsor Datadog Monitoring Depot Continuous Integration Fastly CDN Google Download Analytics Pingdom Monitoring Sentry Error logging StatusPage Status page