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
See chorus/resources/README.md for license details of sample dataset resources.
Copyright
(C) 2014-2018 Seiji Matsuoka