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
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Chorus-0.7.1.tar.gz
(85.0 kB
view hashes)
Built Distribution
Close
Hashes for Chorus-0.7.1-cp36-cp36m-macosx_10_7_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 5274523b047c21ef7b4b8167ac40d886d8b2eb3aa335c6726674cb3f6d261011 |
|
MD5 | 7cf5f0b77124f21eb48d52c4838052aa |
|
BLAKE2b-256 | 78c3afa25fa8b3715639b401f1b97d9777d023e268788c97fb410f3234943de0 |