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 png racer-default racer-deprecated rdkit

Classifiers

Report project as malware

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Release history Release notifications | RSS feed

1.103

26 files

1.102

26 files

1.101

21 files

1.100

21 files

1.99

21 files

1.98

17 files

This release

1.97 This release

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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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