Chorus

Chorus is a simple chemical structure modeling toolkit.

Installation

PyPI

pip3 install chorus

Poetry

git clone https://github.com/mojaie/chorus.git
cd chorus
poetry install
poetry run make build
cd ../project
poetry add ../chorus

Anaconda

Distributing conda package is work in progress.

conda upgrade -n root conda
conda install -n root conda-build

conda skeleton pypi chorus
conda build chorus
conda install --use-local chorus

Features

• Structure image export (PNG)

• Structure image export (SVG)

• Import from/export to .sdf, .mol

• Import from/export to RDKit molecule

• Molecular property calculation (MW, Chemical formula)

• Descriptors

  • H-bond donor/acceptor
  • Wildman-Crippen logP
  • Aromaticity

• Molecule graph topology (ring, scaffold, connectivity)

• Sub(super)structure search

• MCS with diameter restriction (MCS-DR) and graph-based local similarity (GLS)

Features (WIP)

• Functional group descriptors
• Markush structue
• SMILES and 2D coordinate generation

Features (will never be implemented)

• Python 2 compatibility
• Fingerprint similarity
• And many of the features already available in RDKit

API Documentation

https://chorus-docs.readthedocs.io/

License

MIT license

See chorus/resources/README.md for license details of sample dataset resources.

Copyright

(C) 2014-2018 Seiji Matsuoka