Chorus is a simple chemical structure modeling toolkit.
pip3 install chorus
git clone https://github.com/mojaie/chorus.git
cd chorus
poetry install
poetry run make build
cd ../project
poetry add ../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
Molecule graph topology (ring, scaffold, connectivity)
Sub(super)structure search
MCS with diameter restriction (MCS-DR) and graph-based local similarity (GLS)
https://chorus-docs.readthedocs.io/
See chorus/resources/README.md for license details of sample dataset resources.
(C) 2014-2018 Seiji Matsuoka