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]

Copyright

Contributors

CGRtools contributors are included too.

Project links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Newer release available (1.103)

1 maintainer

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

Credits

Author: Ramil Nugmanov

License expression

LGPL-3.0-or-later
View SPDX License List

Requires

Python <4.0, >=3.10

Provides Extra

mapping rdkit png racer-default racer-deprecated

Classifiers

Report project as malware

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Release history Release notifications | RSS feed

1.103

26 files

This release

1.102 This release

26 files

1.101

21 files

1.100

21 files

1.99

21 files

1.98

17 files

1.97

17 files

1.96

17 files

1.95

17 files

1.94

17 files

1.93

17 files

1.91

12 files

1.90

9 files

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