Library for processing molecules and reactions in python way

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  • License: GNU Lesser General Public License v3 or later (LGPLv3+), Other/Proprietary License (LGPLv3)
  • Author: Ramil Nugmanov
  • Requires: Python >=3.8, <4.0
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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+.

Note: for using clean2d install NodeJS into system.

  • 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

These details have been verified by PyPI
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  • License: GNU Lesser General Public License v3 or later (LGPLv3+), Other/Proprietary License (LGPLv3)
  • Author: Ramil Nugmanov
  • Requires: Python >=3.8, <4.0
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Release history Release notifications | RSS feed

2.15.2a1 pre-release

2.15.1

2.13

2.12

2.11.1

2.11

2.10

2.9.1

2.8.1

2.7.2

2.6

2.5

2.4

2.3

1.78

1.75

This version

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

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