Simple chemical structure modeling toolkit
Project description
Chorus
===================================================
**Chorus** is a simple chemical structure modeling toolkit.
Installation
-------------
### 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
```
Features
----------
- 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
------------------------
https://mojaie.github.io/chorus
License
-------------
[MIT license](http://opensource.org/licenses/MIT)
See [chorus/resources/README.md](https://github.com/mojaie/chorus/tree/master/chorus/resources) for license details of sample dataset resources.
Copyright
--------------
(C) 2014-2017 Seiji Matsuoka
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