Library for processing molecules and reactions in python way

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  • License: GNU Lesser General Public License v3 or later (LGPLv3+) (LGPL-3.0-or-later)
  • Author: Ramil Nugmanov
  • Requires: Python <3.13, >=3.10
  • Provides-Extra: rdkit
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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+.

  • 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

Contributors

CGRtools contributors are included too.

Project details

Verified details

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Avatar for tagirshin from gravatar.com tagirshin

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  • License: GNU Lesser General Public License v3 or later (LGPLv3+) (LGPL-3.0-or-later)
  • Author: Ramil Nugmanov
  • Requires: Python <3.13, >=3.10
  • Provides-Extra: rdkit
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1.94

1.93

1.91

This version

1.90

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