Chorus is a simple chemical structure modeling toolkit.

pip3 install chorus

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

• 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)

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

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

https://mojaie.github.io/chorus

MIT license

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

(C) 2014-2017 Seiji Matsuoka