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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


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

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