Skip to main content

Simple chemical structure modeling toolkit

Project description


**Chorus** is a simple chemical structure modeling toolkit.


### PyPI

pip3 install 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


- Structure image export (PNG)
<img src="img/demo.png" width="300"/>

- Structure image export (SVG)
<img src="img/demo.svg" width="300"/>

- 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


[MIT license](

See [chorus/resources/]( for license details of sample dataset resources.


(C) 2014-2017 Seiji Matsuoka

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for Chorus, version 0.9.0
Filename, size File type Python version Upload date Hashes
Filename, size Chorus-0.9.0-cp36-cp36m-macosx_10_7_x86_64.whl (158.2 kB) File type Wheel Python version cp36 Upload date Hashes View hashes
Filename, size Chorus-0.9.0.tar.gz (86.8 kB) File type Source Python version None Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page