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
  • Provides-Extra: extra-clean2d , extra-clean3d , mapping , png , racer-default , racer-deprecated , 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+.

pip install chython[racer-default]

Contributors

CGRtools contributors are included too.

Project details

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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
  • Provides-Extra: extra-clean2d , extra-clean3d , mapping , png , racer-default , racer-deprecated , rdkit
Classifiers

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This version

2.16

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

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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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