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 (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

Provides Extra

mapping rdkit

Classifiers

Report project as malware

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chython-2.5-cp312-cp312-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.12Windows x86-64

chython-2.5-cp312-cp312-manylinux_2_39_x86_64.whl (2.7 MB view details)

Uploaded CPython 3.12manylinux: glibc 2.39+ x86-64

chython-2.5-cp312-cp312-macosx_14_0_arm64.whl (850.4 kB view details)

Uploaded CPython 3.12macOS 14.0+ ARM64

chython-2.5-cp311-cp311-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.11Windows x86-64

chython-2.5-cp311-cp311-manylinux_2_39_x86_64.whl (2.7 MB view details)

Uploaded CPython 3.11manylinux: glibc 2.39+ x86-64

chython-2.5-cp311-cp311-macosx_14_0_arm64.whl (857.2 kB view details)

Uploaded CPython 3.11macOS 14.0+ ARM64

chython-2.5-cp310-cp310-win_amd64.whl (1.3 MB view details)

Uploaded CPython 3.10Windows x86-64

chython-2.5-cp310-cp310-manylinux_2_39_x86_64.whl (2.6 MB view details)

Uploaded CPython 3.10manylinux: glibc 2.39+ x86-64

chython-2.5-cp310-cp310-macosx_14_0_arm64.whl (854.5 kB view details)

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Release history Release notifications | RSS feed

3.0.2

21 files

2.24

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2.22

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2.21

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2.20

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2.15.2a1

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2.15.1

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2.13

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2.11.1

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2.11

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2.10

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2.7.2

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2.6

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This release

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2.3

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1.78

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